3-Nitrobenzoic acid

Introduction

CAS No. :	121-92-6	MDL No. :	MFCD00007251
Formula :	C7H5NO4	Boiling Point :	-
Linear Structure Formula :	(O2N)C6H4COOH	InChI Key :	AFPHTEQTJZKQAQ-UHFFFAOYSA-N
M.W :	167.12	Pubchem ID :	8497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	42.22
TPSA :	83.12 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	0.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.904 mg/ml ; 0.00541 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.106 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	12.0 mg/ml ; 0.0716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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