1-Methyl-2-phenyl-1H-benzo[d]imidazole

Introduction

CAS No. :	2622-63-1	MDL No. :	MFCD00005764
Formula :	C14H12N2	Boiling Point :	-
Linear Structure Formula :	CH3C6H4N2CC6H5	InChI Key :	POSRBSJJCMKQNU-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	75807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.43
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0404 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.15 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.0021 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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