2-Bromo-4-(trifluoromethoxy)-6-nitroaniline

Introduction

CAS No. :	886499-21-4	MDL No. :	MFCD04039212
Formula :	C7H4BrF3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIPBAKXAGVSSDF-UHFFFAOYSA-N
M.W :	301.02	Pubchem ID :	2782668
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.05
TPSA :	81.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0312 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-4.88
Solubility :	0.00401 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.39 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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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