(S)-2-Amino-3-mercaptopropanoic acid

Introduction

CAS No. :	921-01-7	MDL No. :	MFCD00066461
Formula :	C3H7NO2S	Boiling Point :	-
Linear Structure Formula :	SHCH2CH(NH2)COOH	InChI Key :	XUJNEKJLAYXESH-UWTATZPHSA-N
M.W :	121.16	Pubchem ID :	92851
Synonyms :		Chemical Name :	(S)-2-Amino-3-mercaptopropanoic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.94
TPSA :	102.12 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	-2.49
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-3.06
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-1.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.11
Solubility :	1560.0 mg/ml ; 12.9 mol/l
Class :	Highly soluble
Log S (Ali) :	0.89
Solubility :	936.0 mg/ml ; 7.73 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.59
Solubility :	470.0 mg/ml ; 3.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	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