Methyl (E)-3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)ac

Introduction

CAS No. :	574013-66-4	MDL No. :	MFCD09971007
Formula :	C32H36N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLQTUNDJHLEFEQ-KGENOOAVSA-N
M.W :	496.64	Pubchem ID :	5326713
Synonyms :		Chemical Name :	Methyl (E)-3-(3-(N-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methyl)cyclohexanecarboxamido)phenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	152.7
TPSA :	49.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.98
Log Po/w (XLOGP3) :	6.88
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	6.02
Consensus Log Po/w :	5.8

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000553 mg/ml ; 0.000000111 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.74
Solubility :	0.00000909 mg/ml ; 0.0000000183 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.66
Solubility :	0.00000109 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
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