6-Chloro-2-(chloromethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	20443-38-3	MDL No. :	MFCD00060503
Formula :	C8H6Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJNALUZDTPETCS-UHFFFAOYSA-N
M.W :	201.05	Pubchem ID :	271286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.87
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0709 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.114 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00563 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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