2-aminobenzamide

From www.fda.gov

2D Structure
CID	6942
IUPAC Name	2-aminobenzamide
InChI	InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
InChI Key	PXBFMLJZNCDSMP-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)C(=O)N)N
Molecular Formula	C7H8N2O
Wikipedia	2-aminobenzamide

From Pubchem

Property Name	Property Value
Molecular Weight	136.154
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	136.0
CACTVS Substructure Key Fingerprint	A A A D c c B j I A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A Q A A A A D A i B m A A w w I B A A A C I A i V S U A C C A A A k A g A I i A E A Z M g I I D q A 1 Z G A I Y B g k A A I y c c Y i A C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	69.1
Monoisotopic Mass	136.064
Exact Mass	136.064
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9803
Human Intestinal Absorption	HIA+	0.9213
Caco-2 Permeability	Caco2+	0.6192
P-glycoprotein Substrate	Non-substrate	0.8738
P-glycoprotein Inhibitor	Non-inhibitor	0.9357
P-glycoprotein Inhibitor	Non-inhibitor	0.9725
Renal Organic Cation Transporter	Non-inhibitor	0.9250
Distribution
Subcellular localization	Mitochondria	0.6109
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8162
CYP450 2D6 Substrate	Non-substrate	0.9111
CYP450 3A4 Substrate	Non-substrate	0.7504
CYP450 1A2 Inhibitor	Inhibitor	0.9467
CYP450 2C9 Inhibitor	Non-inhibitor	0.5880
CYP450 2D6 Inhibitor	Non-inhibitor	0.9599
CYP450 2C19 Inhibitor	Non-inhibitor	0.8117
CYP450 3A4 Inhibitor	Non-inhibitor	0.9345
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6654
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9943
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9088
AMES Toxicity	AMES toxic	0.9278
Carcinogens	Non-carcinogens	0.6479
Fish Toxicity	Low FHMT	0.6303
Tetrahymena Pyriformis Toxicity	Low TPT	0.9534
Honey Bee Toxicity	Low HBT	0.8777
Biodegradation	Not ready biodegradable	0.7345
Acute Oral Toxicity	III	0.4498
Carcinogenicity (Three-class)	Non-required	0.6867

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7655	LogS
Caco-2 Permeability	1.3448	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8843	LD50, mol/kg
Fish Toxicity	2.4713	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7493	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzamides
Direct Parent	Anthranilamides
Alternative Parents	Organopnictogen compounds Primary carboxylic acid amides Vinylogous amides Hydrocarbon derivatives Organooxygen compounds Organic oxides Amino acids and derivatives Benzoyl derivatives Aniline and substituted anilines Primary amines 2-aminobenzamides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Anthranilamide - Aminobenzamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.