(R)-Methyl 2-acetamido-3-mercaptopropanoate

Introduction

CAS No. :	7652-46-2	MDL No. :	MFCD00237476
Formula :	C6H11NO3S	Boiling Point :	-
Linear Structure Formula :	CH3CONHCH(CH2SH)COOCH3	InChI Key :	QTKAQJWFVXPIFV-YFKPBYRVSA-N
M.W :	177.22	Pubchem ID :	6542158
Synonyms :		Chemical Name :	(R)-Methyl 2-acetamido-3-mercaptopropanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.17
TPSA :	94.2 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	16.0 mg/ml ; 0.0905 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	1.01 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	22.0 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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