Methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carbox

Introduction

CAS No. :	139481-69-9	MDL No. :	MFCD09263633
Formula :	C25H22N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBPFEPGTRLLUKI-UHFFFAOYSA-N
M.W :	454.48	Pubchem ID :	15654696
Synonyms :		Chemical Name :	Methyl 1-((2'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.16
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.67
TPSA :	107.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.72
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	4.15
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.51
Solubility :	0.0014 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.45
Solubility :	0.00016 mg/ml ; 0.000000352 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.61
Solubility :	0.00000111 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.52

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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