4-Hydroxy-3,5-dimethylbenzonitrile

Introduction

CAS No. :	4198-90-7	MDL No. :	MFCD00221716
Formula :	C9H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFYGXOWFEIOHCZ-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	20176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.11
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.18 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	3.82 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.321 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P280-P337+P313-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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