30081-72-2 4-Hydroxyisoquinolin-1(2H)-one

Introduction

CAS No. :	30081-72-2	MDL No. :	MFCD01646237
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOJRWXLHYKLCFJ-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	231920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.59
TPSA :	53.09 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.04 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	6.53 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.153 mg/ml ; 0.000951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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