Isoquinoline

Introduction

CAS No. :	119-65-3	MDL No. :	MFCD00006898
Formula :	C9H7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWJUIBRHMBBTKR-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	8405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.74
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.263 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.35 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0282 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P405	UN#:	2811
Hazard Statements:	H311-H302-H315-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

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