5-Chloro-2-(trichloromethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	3584-66-5	MDL No. :	MFCD00005595
Formula :	C8H4Cl4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIZGSKQSWJIWFP-UHFFFAOYSA-N
M.W :	269.94	Pubchem ID :	77134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	60.34
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00707 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00792 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00102 mg/ml ; 0.00000377 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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