(R)-2-Amino-3-(phenylthio)propanoic acid

Introduction

CAS No. :	34317-61-8	MDL No. :	MFCD01318758
Formula :	C9H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYUBQWNJDIAEES-QMMMGPOBSA-N
M.W :	197.25	Pubchem ID :	119462
Synonyms :	3-(phenylthio)-L-Alanine;(2R)-2-Amino-3-phenylsulfanylpropanoic acid	Chemical Name :	(R)-2-Amino-3-(phenylthio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.26
TPSA :	88.62 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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	76.8 mg/ml ; 0.389 mol/l
Class :	Very soluble
Log S (Ali) :	-0.21
Solubility :	122.0 mg/ml ; 0.619 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.07 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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