Thiodiglycolic acid

Introduction

CAS No. :	123-93-3	MDL No. :	MFCD00004359
Formula :	C4H6O4S	Boiling Point :	-
Linear Structure Formula :	S(CH2CO2H)2	InChI Key :	UVZICZIVKIMRNE-UHFFFAOYSA-N
M.W :	150.15	Pubchem ID :	31277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.48
TPSA :	99.9 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	42.8 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	2.92 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.47
Solubility :	444.0 mg/ml ; 2.96 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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