1-Bromo-4-chloro-2-(trifluoromethyl)benzene

Introduction

CAS No. :	344-65-0	MDL No. :	MFCD00010308
Formula :	C7H3BrClF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSTIALFVJOFNPP-UHFFFAOYSA-N
M.W :	259.45	Pubchem ID :	136172
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0127 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.76
Solubility :	0.0446 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00456 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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