(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-cyanophenyl)propanoic acid

Introduction

CAS No. :	131669-07-3	MDL No. :	MFCD02094456
Formula :	C18H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNPWZDAPPQRAAF-INIZCTEOSA-N
M.W :	324.33	Pubchem ID :	22309251
Synonyms :		Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-cyanophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.09
TPSA :	99.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.49 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.103 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00364 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	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