4-Fluoro-N-methyl-3-nitrobenzamide

Introduction

CAS No. :	475216-25-2	MDL No. :	MFCD11855197
Formula :	C8H7FN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTGYDUQSOZFFEM-UHFFFAOYSA-N
M.W :	198.15	Pubchem ID :	21884186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.22
TPSA :	74.92 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.85 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.24 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.703 mg/ml ; 0.00355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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