2-(2-Mercaptopropanamido)acetic acid

Introduction

CAS No. :	1953-02-2	MDL No. :	MFCD00004861
Formula :	C5H9NO3S	Boiling Point :	-
Linear Structure Formula :	HSCH(CH3)CONHCH2CO2H	InChI Key :	YTGJWQPHMWSCST-UHFFFAOYSA-N
M.W :	163.19	Pubchem ID :	5483
Synonyms :	BRN 1859822;(±)-Tiopronin;Vincol;Epatiol;Capen;Acadione	Chemical Name :	2-(2-Mercaptopropanamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.85
TPSA :	105.2 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	51.7 mg/ml ; 0.317 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	3.96 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	104.0 mg/ml ; 0.637 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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