1-NAPHTHYLAMINE
General Information
| Mainterm | 1-NAPHTHYLAMINE |
| CAS Reg.No.(or other ID) | 134-32-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8640 |
| IUPAC Name | naphthalen-1-amine |
| InChI | InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 |
| InChI Key | RUFPHBVGCFYCNW-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C=CC=C2N |
| Molecular Formula | C10H9N |
| Wikipedia | 1-naphthylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.189 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 A w Y A A A A A A A A A D B U A A A H A A Q A A A A D A i B G A A w w M B A A A C A A i R C Q A C C A A A g A g A I i A A A Z I g I I C K A k Z G A I A B g k A A I y A c Q g I A O g A A A Q A A S A A A A A A C A A C Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 143.073 |
| Exact Mass | 143.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9609 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.7938 |
| P-glycoprotein Substrate | Non-substrate | 0.8250 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9371 |
| Non-inhibitor | 0.8999 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8348 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9330 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8405 |
| CYP450 2D6 Substrate | Non-substrate | 0.8557 |
| CYP450 3A4 Substrate | Non-substrate | 0.7437 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8758 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7292 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5896 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7754 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6288 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9524 |
| Non-inhibitor | 0.8395 | |
| AMES Toxicity | AMES toxic | 0.9106 |
| Carcinogens | Non-carcinogens | 0.5889 |
| Fish Toxicity | High FHMT | 0.8783 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9788 |
| Honey Bee Toxicity | Low HBT | 0.5636 |
| Biodegradation | Not ready biodegradable | 0.9026 |
| Acute Oral Toxicity | III | 0.8157 |
| Carcinogenicity (Three-class) | Non-required | 0.5107 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7676 | LogS |
| Caco-2 Permeability | 1.5868 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2764 | LD50, mol/kg |
| Fish Toxicity | 1.0744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7029 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire