2-Hydroxy-3-methylbenzonitrile

Introduction

CAS No. :	13589-71-4	MDL No. :	MFCD09836340
Formula :	C8H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTJBGZJJPIHUIB-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	14388655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.15
TPSA :	44.02 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 :	Yes
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.3 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.131 mg/ml ; 0.000983 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.73 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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

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