2,3-Difluoro-5-nitrobenzamide

Introduction

CAS No. :	1806388-74-8	MDL No. :	MFCD27923305
Formula :	C7H4F2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIAZKPONYLLKQD-UHFFFAOYSA-N
M.W :	202.12	Pubchem ID :	72183314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.27
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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.19 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.06 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.36 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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