2-Amino-3-mercaptopropanoic acid hydrochloride

Introduction

CAS No. :	10318-18-0	MDL No. :	MFCD00064552
Formula :	C3H8ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	HO2CCH(NH2)CH2SH·HCl	InChI Key :	IFQSXNOEEPCSLW-UHFFFAOYSA-N
M.W :	157.62	Pubchem ID :	25150
Synonyms :		Chemical Name :	2-Amino-3-mercaptopropanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
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 :	34.8
TPSA :	102.12 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	-3.56
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.38
Solubility :	378.0 mg/ml ; 2.4 mol/l
Class :	Highly soluble
Log S (Ali) :	0.06
Solubility :	180.0 mg/ml ; 1.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.59
Solubility :	612.0 mg/ml ; 3.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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