284030-58-6|Methyl 4-amino-2,3-difluoro-5-nitrobenzoate

Introduction

CAS No. :	284030-58-6	MDL No. :	MFCD06201870
Formula :	C8H6F2N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HOJFIOHGPQOQBF-UHFFFAOYSA-N
M.W :	232.14	Pubchem ID :	2759749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.86
TPSA :	98.14 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.901 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.105 mg/ml ; 0.000452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	2.01 mg/ml ; 0.00867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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