284030-57-5|4-Amino-2,3-difluoro-5-nitrobenzoic acid

Introduction

CAS No. :	284030-57-5	MDL No. :	MFCD08543937
Formula :	C7H4F2N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WXXHOWQPFHXRDY-UHFFFAOYSA-N
M.W :	218.11	Pubchem ID :	16244088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.54
TPSA :	109.14 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	0.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.35 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.124 mg/ml ; 0.00057 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	9.54 mg/ml ; 0.0438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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