Dimethyl 2,2'-thiodiacetate

Introduction

CAS No. :	16002-29-2	MDL No. :	MFCD00234244
Formula :	C6H10O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQUQLLPRRJVUES-UHFFFAOYSA-N
M.W :	178.21	Pubchem ID :	85233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.12
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	17.7 mg/ml ; 0.0994 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.07 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	19.9 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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