335013-18-8 4-Bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene

Introduction

CAS No. :	335013-18-8	MDL No. :	MFCD13185414
Formula :	C8H5Br2F3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYIYLQNLZYNVQY-UHFFFAOYSA-N
M.W :	317.93	Pubchem ID :	53418031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	51.98
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	4.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00839 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.76
Solubility :	0.0547 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00135 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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