Methyl 2-amino-5-fluoro-3-nitrobenzoate

Introduction

CAS No. :	328547-11-1	MDL No. :	MFCD12159895
Formula :	C8H7FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQKJPBJOMJODBX-UHFFFAOYSA-N
M.W :	214.15	Pubchem ID :	20577070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.91
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.19 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.123 mg/ml ; 0.000574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.54 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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