Molecule

Isoquinoline

AlkaPlorer ID: AK000912

Synonym: None

IUPAC Name: isoquinoline

SMILES: C1=CC=C2C=NC=CC2=C1

InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChIKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N

PubChem CID: 8405

CAS: 119-65-3

LOTUS: LTS0089583

SuperNatural Ⅲ: SN0017172

COCONUT: CNP0263666

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Lonicera japonica	Lonicera	Caprifoliaceae	Dipsacales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 129.16199999999998

TPSA？: 12.89

MolLogP？: 2.2348

Number of H-Donors: 0

Number of H-Acceptors: 1

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Homo sapiens	log Kp	-5.33	cm/s	10.1021/jm060230+
Homo sapiens	MOLT-4	Activity	nan	None	10.1016/j.bmc.2014.06.017
Homo sapiens	Rho-associated protein kinase 1	Activity	70.0	%	10.1016/j.bmcl.2010.11.060
Homo sapiens	Skin	log Kp	-5.34	None	10.1016/j.bmc.2007.07.050
Homo sapiens	Skin	log Kp	-5.33	None	10.1021/jm0611105
Rattus norvegicus	Dopamine transporter	DA release	0.4	%	10.1021/jm00170a029
Rattus norvegicus	Dopamine transporter	DA release	18.0	%	10.1021/jm00170a029
Rattus norvegicus	GABA-A receptor; anion channel	Ki	100000.0	nM	10.1021/jm00351a015
None	ADMET	Activity	7.3	%	10.1021/jm060230+
None	ADMET	Activity	44.5	%	10.1021/jm060230+
None	ADMET	log Pe	-4.05	cm/s	10.1021/jm060230+
None	ADMET	log Pe	-4.05	None	10.1021/jm0611105
None	No relevant target	LogD	0.98	None	10.1021/jm701549s
None	No relevant target	LogD	2.09	None	10.1021/jm701549s
None	No relevant target	LogD7.4	1.6	None	10.6019/CHEMBL3301361
None	No relevant target	LogP	2.08	None	10.1021/jm00227a008
None	No relevant target	LogP	2.08	None	10.1021/jm0611105
None	No relevant target	LogP	2.09	None	10.1016/j.bmcl.2017.09.041
None	No relevant target	LogP	2.09	None	10.1021/jm00227a008
None	No relevant target	Log PNalk	1.11	None	10.1021/jm048980b
None	No relevant target	pKa	5.37	None	10.1021/jm060230+
None	No relevant target	pKa	5.4	None	10.1021/jm00026a010
None	No relevant target	Solubility	5660.0	ug.mL-1	10.1016/j.bmcl.2017.09.041

AKRT ID	Reaction	Reaction Link ID
AKRT024167	O=c1[nH]ccc2ccccc12>>c1ccc2cnccc2c1	MNXR189357
AKRT024983	c1ccc2cnccc2c1>>O=c1[nH]ccc2ccccc12	1.3.99.16-RXN