Ethyl 3-(methylthio)propanoate

Introduction

CAS No. :	13327-56-5	MDL No. :	MFCD00039900
Formula :	C6H12O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSNWHRKJEKWJNY-UHFFFAOYSA-N
M.W :	148.22	Pubchem ID :	61592
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	11.7 mg/ml ; 0.0789 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.67 mg/ml ; 0.018 mol/l
Class :	Very 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 :	1.96

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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