Ethyl 2-(ethylthio)acetate

Introduction

CAS No. :	17640-29-8	MDL No. :	MFCD03248795
Formula :	C6H12O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXPMXDWMIGAPCN-UHFFFAOYSA-N
M.W :	148.22	Pubchem ID :	350365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.83
TPSA :	51.6 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.0 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	0.888 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.33 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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