(3-Bromophenyl)(trifluoromethyl)sulfane

Introduction

CAS No. :	2252-45-1	MDL No. :	MFCD00236348
Formula :	C7H4BrF3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLHXBVBNFOHXOB-UHFFFAOYSA-N
M.W :	257.07	Pubchem ID :	2736361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.05
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0102 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00683 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0145 mg/ml ; 0.0000562 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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