Methyl 2,4-diamino-3-fluoro-5-nitrobenzoate

Introduction

CAS No. :	918321-18-3	MDL No. :	MFCD29920456
Formula :	C8H8FN3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RBALXPMHIYPOBI-UHFFFAOYSA-N
M.W :	229.17	Pubchem ID :	59365494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.31
TPSA :	124.16 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	0.53

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 :	1.3 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.051 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	8.63 mg/ml ; 0.0377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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