S-methylthioacetate

Introduction

CAS No. :	1534-08-3	MDL No. :	MFCD00014989
Formula :	C3H6OS	Boiling Point :	-
Linear Structure Formula :	CH3C(O)SCH3	InChI Key :	OATSQCXMYKYFQO-UHFFFAOYSA-N
M.W :	90.14	Pubchem ID :	73750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.33
TPSA :	42.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	16.1 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	6.75 mg/ml ; 0.0748 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	21.8 mg/ml ; 0.242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P280-P305+P351+P338-P312	UN#:	1992
Hazard Statements:	H225-H311-H319-H332	Packing Group:	Ⅱ
GHS Pictogram:

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