2-Fluoro-6-nitro-N-phenylbenzamide

Introduction

CAS No. :	870281-83-7	MDL No. :	MFCD16875530
Formula :	C13H9FN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQVRPSFDUVNMDA-UHFFFAOYSA-N
M.W :	260.22	Pubchem ID :	53435089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.44
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.116 mg/ml ; 0.000445 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0316 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00688 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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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