(R)-2-rel-((1r,4R)-4-Isopropylcyclohexanecarboxamido)-3-phenylpropanoic acid

Introduction

CAS No. :	105816-04-4	MDL No. :	MFCD00875706
Formula :	C19H27NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OELFLUMRDSZNSF-OFLPRAFFSA-N
M.W :	317.42	Pubchem ID :	5311309
Synonyms :	A4166;Senaglinide;Starlix;Fastic;DJN-608l;DJN 608;SDZ-DJN 608	Chemical Name :	(R)-2-rel-((1r,4R)-4-Isopropylcyclohexanecarboxamido)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.75
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0254 mg/ml ; 0.00008 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.0022 mg/ml ; 0.00000694 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0185 mg/ml ; 0.0000583 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P281-P301+P312-P308+P313-P330-P405-P501	UN#:	N/A
Hazard Statements:	H302-H361	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