2-Amino-3-mercapto-3-methylbutanoic acid

Introduction

CAS No. :	52-66-4	MDL No. :	MFCD00004856
Formula :	C5H11NO2S	Boiling Point :	-
Linear Structure Formula :	HSC(CH3)2CH(NH2)CO2H	InChI Key :	-
M.W :	149.21	Pubchem ID :	-
Synonyms :	(±)-Penicillamine	Chemical Name :	2-Amino-3-mercapto-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.6
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) :	-8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-1.78
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	-0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.49
Solubility :	459.0 mg/ml ; 3.08 mol/l
Class :	Highly soluble
Log S (Ali) :	0.15
Solubility :	211.0 mg/ml ; 1.42 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.14
Solubility :	207.0 mg/ml ; 1.39 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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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