1-(Bromomethyl)-3-(trifluoromethyl)benzene

Introduction

CAS No. :	402-23-3	MDL No. :	MFCD00000395
Formula :	C8H6BrF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MYYYZNVAUZVXBO-UHFFFAOYSA-N
M.W :	239.03	Pubchem ID :	123061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.28
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	4.12
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0316 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.102 mg/ml ; 0.000427 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00678 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P234-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405	UN#:	3265
Hazard Statements:	H314-H290-H227	Packing Group:	Ⅱ
GHS Pictogram:

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