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

Introduction

CAS No. :	468075-00-5	MDL No. :	MFCD06797751
Formula :	C7H3BrClF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTBFNTUNLKPFPI-UHFFFAOYSA-N
M.W :	275.45	Pubchem ID :	2761405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.84
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0085 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.0145 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00889 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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