2,2'-[PRopane-2,2-diylbis(thio)]diacetic acid

Introduction

CAS No. :	4265-58-1	MDL No. :	MFCD01830380
Formula :	C7H12O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CAYIJDHBFNCNOL-UHFFFAOYSA-N
M.W :	224.30	Pubchem ID :	12317723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.53
TPSA :	125.2 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.12 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-3.66
Solubility :	0.0486 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	72.7 mg/ml ; 0.324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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