Ethyl thioglycolate

Introduction

CAS No. :	623-51-8	MDL No. :	MFCD00004874
Formula :	C4H8O2S	Boiling Point :	-
Linear Structure Formula :	HSCH2C(O)OCH2CH3	InChI Key :	PVBRSNZAOAJRKO-UHFFFAOYSA-N
M.W :	120.17	Pubchem ID :	12185
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	15.4 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.14 mg/ml ; 0.0178 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 :	1.4

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	1992
Hazard Statements:	H225-H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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