1-Bromo-2-methyl-3-(trifluoromethyl)benzene

Introduction

CAS No. :	69902-83-6	MDL No. :	MFCD04038231
Formula :	C8H6BrF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OYFKTZQGAWXNTI-UHFFFAOYSA-N
M.W :	239.03	Pubchem ID :	2775634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.11
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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0209 mg/ml ; 0.0000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.56
Solubility :	0.0663 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00705 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

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

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