94128-94-6 (1-Phenyl-1H-imidazol-4-yl)methanol

Introduction

CAS No. :	94128-94-6	MDL No. :	MFCD27933826
Formula :	C10H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPEZMQWSEIUCFS-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	13399965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.69
TPSA :	38.05 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.04 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	11.0 mg/ml ; 0.0629 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.308 mg/ml ; 0.00177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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