Navigation

name Structure Reference Source Properties Activities Metabolism

Nitrophenylphosphate

AlkaPlorer ID: AK321795

Synonym: None

IUPAC Name: (4-nitrophenyl) phosphate

Structure

SMILES: O=[N+]([O-])C1=CC=C(OP(=O)([O-])[O-])C=C1

copy

InChI: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2

copy

InChIKey: XZKIHKMTEMTJQX-UHFFFAOYSA-L

copy

Reference

PubChem CID: 4686862

CAS: 12778-12-0

LOTUS: LTS0219314

NPASS: NPC329360

Properties Information

Molecule Weight: 217.073

TPSA？: 115.56

MolLogP？: -0.1977000000000002

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Carbonic anhydrase I IC50 330.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase I Kcat/Km 65.55 /M/s 10.1016/j.bmcl.2008.03.012
Homo sapiens Carbonic anhydrase I Kcat/Km 65.55 /M/s 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase I Km 935000.0 nM 10.1016/j.bmcl.2008.03.012
Homo sapiens Carbonic anhydrase I Km 935000.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase II IC50 63.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase II Kcat/Km 14.89 /M/s 10.1016/j.bmcl.2008.03.012
Homo sapiens Carbonic anhydrase II Kcat/Km 14.89 /M/s 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase II Km 2195000.0 nM 10.1016/j.bmcl.2008.03.012
Homo sapiens Carbonic anhydrase II Km 2195000.0 nM 10.1016/j.bmcl.2010.08.110
Homo sapiens Carbonic anhydrase III Kcat/Km 45.32 /M/s 10.1016/j.bmcl.2011.12.134
Homo sapiens Carbonic anhydrase III Km 1345000.0 nM 10.1016/j.bmcl.2011.12.134
Homo sapiens Carbonic anhydrase VII Kcat/Km 2.89 10'4/M/s 10.1016/j.bmcl.2011.12.134
Homo sapiens Carbonic anhydrase VII Kcat/Km 3.04 10'4/M/s 10.1016/j.bmcl.2011.12.134
Homo sapiens Carbonic anhydrase VII Km 970000.0 nM 10.1016/j.bmcl.2011.12.134
Homo sapiens Carbonic anhydrase VII Km 1430000.0 nM 10.1016/j.bmcl.2011.12.134
Homo sapiens Leukocyte common antigen k cat 3.95 s-1 10.1016/0960-894X(95)00034-Q
Homo sapiens Leukocyte common antigen Km 278000.0 nM 10.1016/0960-894X(95)00034-Q
Homo sapiens Leukocyte common antigen Ratio 0.000142 M-1 s-1 10.1016/0960-894X(95)00034-Q
Homo sapiens Receptor-type tyrosine-protein phosphatase beta Km 1336000.0 nM 10.1021/jm8000373
Homo sapiens Serum paraoxonase/arylesterase 1 IC50 18500000.0 nM 10.1016/s0960-894x(03)00290-7
Homo sapiens Tyrosine-protein kinase SRC IC50 1000000.0 nM 10.1016/s0960-894x(02)00140-3
Homo sapiens Tyrosine-protein phosphatase non-receptor type 5 Km 745000.0 nM 10.1021/jm401037h
Mus musculus Carbonic anhydrase XIII IC50 1050.0 nM 10.1016/j.bmcl.2010.08.110
Mus musculus Carbonic anhydrase XIII Kcat/Km 1374.4 /M/s 10.1016/j.bmcl.2008.03.012
Mus musculus Carbonic anhydrase XIII Kcat/Km 1374.4 /M/s 10.1016/j.bmcl.2010.08.110
Mus musculus Carbonic anhydrase XIII Km 232000.0 nM 10.1016/j.bmcl.2008.03.012
Mus musculus Carbonic anhydrase XIII Km 232000.0 nM 10.1016/j.bmcl.2010.08.110
Yersinia pestis Secreted effector protein Km 600000.0 nM 10.1021/jm200022g
None ADMET Drug metabolism 21.5 % 10.1021/jm00208a014
None ADMET Drug metabolism 36.4 % 10.1021/jm00208a014
None ADMET Drug metabolism 73.6 % 10.1021/jm00208a014
None ADMET Drug metabolism 88.9 % 10.1021/jm00208a014
None ADMET Drug metabolism 96.7 % 10.1021/jm00208a014
None ADMET Drug metabolism 97.7 % 10.1021/jm00208a014
None ADMET T1/2 nan hr 10.1016/s0960-894x(03)00290-7
None Unchecked IC50 4200000.0 nM 10.1016/j.ejmech.2016.10.013
None Unchecked Kcat/Km 3.03 10'4/M/s 10.1016/j.bmcl.2011.12.134
None Unchecked Km 2210000.0 nM 10.1016/j.bmcl.2011.12.134

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011227 COP(=O)(O)Oc1ccc([N+](=O)[O-])cc1>>O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 enzymemap_55214
AKRT014318 C[N+](C)(C)CCO.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1>>C[N+](C)(C)CCOc1ccc([N+](=O)[O-])cc1 enzymemap_55792
AKRT014373 C[N+](C)(C)CCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1>>O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 enzymemap_55792
AKRT015238 Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O>>O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 enzymemap_57321
AKRT023944 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1>>O=[N+]([O-])c1ccc(O)cc1 enzymemap_45242
AKRT023946 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1>>O=[N+]([O-])c1ccc(O)cc1.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 None
AKRT023947 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1>>O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 enzymemap_54505