(2-Bromophenyl)(2,4-dimethylphenyl)sulfane

Introduction

CAS No. :	960203-41-2	MDL No. :	MFCD26386449
Formula :	C14H13BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGTISJUBEGSYIP-UHFFFAOYSA-N
M.W :	293.22	Pubchem ID :	58398548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.64
TPSA :	25.3 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) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	5.6
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.49
Solubility :	0.00095 mg/ml ; 0.00000324 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.7
Solubility :	0.00059 mg/ml ; 0.00000201 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000667 mg/ml ; 0.000000228 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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