139481-44-0|Methyl 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxy

Introduction

CAS No. :	139481-44-0	MDL No. :	MFCD09031384
Formula :	C25H21N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSXLHOFDCDKQLH-UHFFFAOYSA-N
M.W :	411.45	Pubchem ID :	15654674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.16
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.21
TPSA :	77.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00125 mg/ml ; 0.00000304 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000228 mg/ml ; 0.000000555 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.13
Solubility :	0.00000304 mg/ml ; 0.0000000074 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine