5-Bromo-1,2-dimethyl-3-(trifluoromethyl)benzene

Introduction

CAS No. :	80245-29-0	MDL No. :	MFCD29044867
Formula :	C9H8BrF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AINASRYWSBKQSE-UHFFFAOYSA-N
M.W :	253.06	Pubchem ID :	12712341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	4.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0113 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.029 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00308 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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