Methyl 3-mercaptopropanoate

Introduction

CAS No. :	2935-90-2	MDL No. :	MFCD00004895
Formula :	C4H8O2S	Boiling Point :	-
Linear Structure Formula :	CH3OOCCH2CH2SH	InChI Key :	LDTLDBDUBGAEDT-UHFFFAOYSA-N
M.W :	120.17	Pubchem ID :	18050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.56
TPSA :	65.1 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	30.1 mg/ml ; 0.25 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.44 mg/ml ; 0.0536 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	17.9 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P370+P378-P391-P403+P233-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301+H331-H312-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine