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

Introduction

CAS No. :	207121-46-8	MDL No. :	MFCD00150051
Formula :	C3H10ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIJRTFXNRTXDIP-YBBRRFGFSA-N
M.W :	175.63	Pubchem ID :	10176341
Synonyms :		Chemical Name :	(S)-2-Amino-3-mercaptopropanoic acid hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.96
TPSA :	111.35 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) :	-8.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.16
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.56
Solubility :	643.0 mg/ml ; 3.66 mol/l
Class :	Highly soluble
Log S (Ali) :	0.35
Solubility :	395.0 mg/ml ; 2.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.59
Solubility :	682.0 mg/ml ; 3.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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