4-(Bromomethyl)-1-chloro-2-(trifluoromethoxy)benzene

Introduction

CAS No. :	886500-93-2	MDL No. :	MFCD06660249
Formula :	C8H5BrClF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAZINNAFCZCHLJ-UHFFFAOYSA-N
M.W :	289.48	Pubchem ID :	17750697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.97
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0101 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.0184 mg/ml ; 0.0000636 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00372 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P305+P351+P338-P310-P303+P361+P353	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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