1-Phenyl-1H-imidazole

Introduction

CAS No. :	7164-98-9	MDL No. :	MFCD00041204
Formula :	C9H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SEULWJSKCVACTH-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	81595
Synonyms :		Chemical Name :	1-Phenyl-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.56
TPSA :	17.82 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.5 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	3.17 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.18 mg/ml ; 0.00125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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