1,2-Bis(4-nitrophenyl)disulfane

Introduction

CAS No. :	100-32-3	MDL No. :	MFCD00003573
Formula :	C12H8N2O4S2	Boiling Point :	-
Linear Structure Formula :	O2NC6H4S2C6H4NO2	InChI Key :	KWGZRLZJBLEVFZ-UHFFFAOYSA-N
M.W :	308.33	Pubchem ID :	7496
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 :	0.0
Molar Refractivity :	82.24
TPSA :	142.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0202 mg/ml ; 0.0000655 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.36
Solubility :	0.000136 mg/ml ; 0.00000044 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0406 mg/ml ; 0.000132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H351	Packing Group:	N/A
GHS Pictogram:

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