(R)-2-(2-Amino-3-mercaptopropanamido)acetic acid

Introduction

CAS No. :	19246-18-5	MDL No. :	MFCD00055567
Formula :	C5H10N2O3S	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2SH)CONHCH2COOH	InChI Key :	ZUKPVRWZDMRIEO-VKHMYHEASA-N
M.W :	178.21	Pubchem ID :	439498
Synonyms :		Chemical Name :	(R)-2-(2-Amino-3-mercaptopropanamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.56
TPSA :	131.22 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) :	-10.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	-3.73
Log Po/w (WLOGP) :	-1.56
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-1.08
Consensus Log Po/w :	-1.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.74
Solubility :	9680.0 mg/ml ; 54.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.56
Solubility :	6530.0 mg/ml ; 36.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.14
Solubility :	245.0 mg/ml ; 1.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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