4,4'-Dithiobisbenzoic acid

Introduction

CAS No. :	1155-51-7	MDL No. :	MFCD00045857
Formula :	C14H10O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAMSSMZJKUMFEY-UHFFFAOYSA-N
M.W :	306.36	Pubchem ID :	308480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.52
TPSA :	125.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0493 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-5.38
Solubility :	0.00129 mg/ml ; 0.0000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0414 mg/ml ; 0.000135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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