1-(Bromomethyl)-2-chloro-3-(trifluoromethyl)benzene

Introduction

CAS No. :	261763-22-8	MDL No. :	MFCD01631539
Formula :	C8H5BrClF3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPHUUSQDKIEPDN-UHFFFAOYSA-N
M.W :	273.48	Pubchem ID :	2778848
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 :	49.29
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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	5.25
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0151 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0556 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00191 mg/ml ; 0.00000698 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P301+P330+P331-P305+P351+P338-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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