(S)-2-(6-Bromobenzo[d][1,3]dioxol-5-yl)-N-(4-cyanophenyl)-1-(1-cyclohexylethyl)-1H-benzo[d]imidazole

Introduction

CAS No. :	2100284-59-9	MDL No. :	MFCD31728469
Formula :	C30H27BrN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJAOGFGHTPYADT-SFHVURJKSA-N
M.W :	571.46	Pubchem ID :	126961335
Synonyms :		Chemical Name :	(S)-2-(6-Bromobenzo[d][1,3]dioxol-5-yl)-N-(4-cyanophenyl)-1-(1-cyclohexylethyl)-1H-benzo[d]imidazole-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	150.66
TPSA :	89.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	6.86
Log Po/w (WLOGP) :	7.27
Log Po/w (MLOGP) :	4.49
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	5.73

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.72
Solubility :	0.0000109 mg/ml ; 0.0000000192 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.54
Solubility :	0.00000164 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.42
Solubility :	0.000000218 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.18

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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