Bis(4-hydroxyphenyl) Disulfide

Introduction

CAS No. :	15015-57-3	MDL No. :	MFCD00020164
Formula :	C12H10O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGKGITBBMXTKTE-UHFFFAOYSA-N
M.W :	250.34	Pubchem ID :	280665
Synonyms :		Chemical Name :	Bis(4-hydroxyphenyl) Disulfide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.64
TPSA :	91.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0208 mg/ml ; 0.0000832 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00125 mg/ml ; 0.00000498 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0256 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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