2-Chloro-1-methyl-1H-benzo[d]imidazole

Introduction

CAS No. :	1849-02-1	MDL No. :	MFCD00769821
Formula :	C8H7ClN2	Boiling Point :	-
Linear Structure Formula :	C7H4N2Cl(CH3)	InChI Key :	UXZYKSFMGDWHGJ-UHFFFAOYSA-N
M.W :	166.61	Pubchem ID :	663080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.01
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.209 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.893 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.138 mg/ml ; 0.00083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P304+P340-P305+P351+P338-P405	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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