4-(Difluoromethoxy)-2-nitroaniline

Introduction

CAS No. :	97963-76-3	MDL No. :	MFCD09037370
Formula :	C7H6F2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	204.13	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.26
TPSA :	81.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.206 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0138 mg/ml ; 0.0000677 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.44 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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