2-Nitro-4-(trifluoromethoxy)aniline

Introduction

CAS No. :	2267-23-4	MDL No. :	MFCD00042326
Formula :	C7H5F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCGFVAPIBALHRT-UHFFFAOYSA-N
M.W :	222.12	Pubchem ID :	2775772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	46.35
TPSA :	81.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.125 mg/ml ; 0.000563 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.00808 mg/ml ; 0.0000364 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.96 mg/ml ; 0.00883 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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