4-Fluoro-2-nitrobenzamide

Introduction

CAS No. :	106754-80-7	MDL No. :	MFCD04108565
Formula :	C7H5FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSWSFFDDRSVJSR-UHFFFAOYSA-N
M.W :	184.12	Pubchem ID :	13597033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.32
TPSA :	88.91 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.21 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	0.818 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.14 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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