2-Bromo-4-chloro-6-(trifluoromethoxy)aniline

Introduction

CAS No. :	1244949-24-3	MDL No. :	MFCD14706173
Formula :	C7H4BrClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYCAACPCJVGVOP-UHFFFAOYSA-N
M.W :	290.47	Pubchem ID :	45480498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.24
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0191 mg/ml ; 0.0000657 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0195 mg/ml ; 0.0000672 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0217 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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