Dimethyl 3,3-Thiodipropionate

Introduction

CAS No. :	4131-74-2	MDL No. :	MFCD00008465
Formula :	C8H14O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYWWWNVEZBAKHR-UHFFFAOYSA-N
M.W :	206.26	Pubchem ID :	77781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.73
TPSA :	77.9 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	24.9 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	3.87 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.51 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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