1H-Benzo[d]imidazole

Introduction

CAS No. :	51-17-2	MDL No. :	MFCD00005585
Formula :	C7H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYZJCKYKOHLVJF-UHFFFAOYSA-N
M.W :	118.14	Pubchem ID :	5798
Synonyms :		Chemical Name :	1H-Benzo[d]imidazole

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.09
TPSA :	28.68 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.417 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.1 mg/ml ; 0.0093 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.163 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H402	Packing Group:	N/A
GHS Pictogram:

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