2-Benzamido-1-(3-phenylpropyl)-1H-benzo[d]imidazole-5-carboxylic acid

Introduction

CAS No. :	1374601-41-8	MDL No. :	MFCD23704793
Formula :	C24H21N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPXMEOBILYVKBC-UHFFFAOYSA-N
M.W :	399.44	Pubchem ID :	73755260
Synonyms :		Chemical Name :	2-Benzamido-1-(3-phenylpropyl)-1H-benzo[d]imidazole-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.12
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.27
TPSA :	84.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00343 mg/ml ; 0.00000859 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000545 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.00000936 mg/ml ; 0.0000000234 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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