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

Introduction

CAS No. :	52-90-4	MDL No. :	MFCD00064306
Formula :	C3H7NO2S	Boiling Point :	-
Linear Structure Formula :	H2NCH(CH2SH)CO2H	InChI Key :	XUJNEKJLAYXESH-REOHCLBHSA-N
M.W :	121.16	Pubchem ID :	5862
Synonyms :	Cysteine;L-Cys;Cysteinum;FEMA No. 3263;NSC 8746;(R)-Cysteine;L-(+)-Cysteine	Chemical Name :	(R)-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) :	0.37
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:

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