P-AMINOBENZOIC ACID

General Information

From www.fda.gov

2D Structure
CID	978
IUPAC Name	4-aminobenzoic acid
InChI	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChI Key	ALYNCZNDIQEVRV-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C(=O)O)N
Molecular Formula	C7H7NO2
Wikipedia	aminobenzoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	137.138
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	128.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i M 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 C A A A D A i B m A A w y I B A A g C I A i T S S A C C A A A k A g A I i A E A b M g I J j K A l Z G A c Q B k 0 A E I 2 Y e Y 2 S G e C A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	63.3
Monoisotopic Mass	137.048
Exact Mass	137.048
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8436
Human Intestinal Absorption	HIA+	0.9570
Caco-2 Permeability	Caco2+	0.7127
P-glycoprotein Substrate	Non-substrate	0.8718
P-glycoprotein Inhibitor	Non-inhibitor	0.9933
P-glycoprotein Inhibitor	Non-inhibitor	0.9847
Renal Organic Cation Transporter	Non-inhibitor	0.9312
Distribution
Subcellular localization	Mitochondria	0.4179
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8483
CYP450 2D6 Substrate	Non-substrate	0.9026
CYP450 3A4 Substrate	Non-substrate	0.8251
CYP450 1A2 Inhibitor	Non-inhibitor	0.8700
CYP450 2C9 Inhibitor	Non-inhibitor	0.9046
CYP450 2D6 Inhibitor	Non-inhibitor	0.9844
CYP450 2C19 Inhibitor	Non-inhibitor	0.9552
CYP450 3A4 Inhibitor	Non-inhibitor	0.9397
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9841
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9841
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9781
AMES Toxicity	Non AMES toxic	0.9482
Carcinogens	Non-carcinogens	0.5373
Fish Toxicity	High FHMT	0.5755
Tetrahymena Pyriformis Toxicity	Low TPT	0.6708
Honey Bee Toxicity	Low HBT	0.6985
Biodegradation	Ready biodegradable	0.6370
Acute Oral Toxicity	IV	0.6246
Carcinogenicity (Three-class)	Non-required	0.7015

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.5896	LogS
Caco-2 Permeability	1.3700	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3620	LD50, mol/kg
Fish Toxicity	2.8595	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9451	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Aminobenzoic acids and derivatives
Direct Parent	Aminobenzoic acids
Alternative Parents	Organopnictogen compounds Amino acids Monocarboxylic acids and derivatives Benzoic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Aniline and substituted anilines Primary amines Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen 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 aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

From ClassyFire

From T3DB