2-(4-(4-Chlorophenoxy)phenyl)-1H-benzo[d]imidazole-6-carboxamide

Introduction

CAS No. :	516480-79-8	MDL No. :	MFCD08276917
Formula :	C20H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXGJAOIJSROTTN-UHFFFAOYSA-N
M.W :	363.80	Pubchem ID :	9969021
Synonyms :	Chk2 Inhibitor II;C 3742;Checkpoint Kinase 2 Inhibitor II	Chemical Name :	2-(4-(4-Chlorophenoxy)phenyl)-1H-benzo[d]imidazole-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.15
TPSA :	81.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00276 mg/ml ; 0.0000076 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000755 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000523 mg/ml ; 0.0000000144 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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