2-(4-(2-(4-(1-(2-Ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoi

Introduction

CAS No. :	202189-78-4	MDL No. :
Formula :	C28H37N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACCMWZWAEFYUGZ-UHFFFAOYSA-N
M.W :	463.61	Pubchem ID :	185460
Synonyms :	F-96221-BM1	Chemical Name :	2-(4-(2-(4-(1-(2-Ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	140.53
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0706 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.214 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.31
Solubility :	0.0000229 mg/ml ; 0.0000000494 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.15

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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