3,3-Thiodipropionic acid

Introduction

CAS No. :	111-17-1	MDL No. :	MFCD00002781
Formula :	C6H10O4S	Boiling Point :	-
Linear Structure Formula :	S(CH2CH2COOH)2	InChI Key :	ODJQKYXPKWQWNK-UHFFFAOYSA-N
M.W :	178.21	Pubchem ID :	8096
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 :	2.0
Molar Refractivity :	42.09
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.47
Solubility :	60.8 mg/ml ; 0.341 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	5.45 mg/ml ; 0.0306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	78.5 mg/ml ; 0.441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P312-P332+P313-P337+P313	UN#:	N/A
Hazard Statements:	H303-H316-H319	Packing Group:	N/A
GHS Pictogram:

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