(4-Bromophenyl)(4-nitrophenyl)sulfane

Introduction

CAS No. :	21969-12-0	MDL No. :	MFCD00172327
Formula :	C12H8BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWPBPDJTKDECOY-UHFFFAOYSA-N
M.W :	310.17	Pubchem ID :	288462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.53
TPSA :	71.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	4.49
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00312 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000449 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00178 mg/ml ; 0.00000574 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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