4-Bromo-2-nitro-6-(trifluoromethyl)aniline

Introduction

CAS No. :	157026-18-1	MDL No. :	MFCD09835318
Formula :	C7H4BrF3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWIAFKYOENFPNQ-UHFFFAOYSA-N
M.W :	285.02	Pubchem ID :	10850672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.37
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0465 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0119 mg/ml ; 0.0000416 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.2 mg/ml ; 0.000703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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

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