Ethyl 2-((ethoxycarbonothioyl)thio)acetate

Introduction

CAS No. :	3278-34-0	MDL No. :	MFCD11501887
Formula :	C7H12O3S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RKRYBQILCOFTOM-UHFFFAOYSA-N
M.W :	208.30	Pubchem ID :	11447120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.52
TPSA :	92.92 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.56 mg/ml ; 0.0075 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0262 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.63 mg/ml ; 0.027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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