1-(3-HYDROXY-1-BUTYLIDENEIMINO)NAPHTHALENE
General Information
| Mainterm | 1-(3-HYDROXY-1-BUTYLIDENEIMINO)NAPHTHALENE |
| CAS Reg.No.(or other ID) | 3568-26-1 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107124 |
| IUPAC Name | 4-naphthalen-1-yliminobutan-2-ol |
| InChI | InChI=1S/C14H15NO/c1-11(16)9-10-15-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,16H,9H2,1H3 |
| InChI Key | AHTUGIHOEPIEAY-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC=NC1=CC=CC2=CC=CC=C21)O |
| Molecular Formula | C14H15NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 213.28 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 239.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 Y A A A A A A A A A D B U A A A H g A A C A A A D B z h m A Y y w M I A A g C g A j R j R A C C A A A g A g A I i A A w Z I g I M C K A k Z G A Y A B g g 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 | 32.6 |
| Monoisotopic Mass | 213.115 |
| Exact Mass | 213.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9692 |
| Human Intestinal Absorption | HIA+ | 0.9880 |
| Caco-2 Permeability | Caco2+ | 0.6582 |
| P-glycoprotein Substrate | Non-substrate | 0.6715 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5735 |
| Non-inhibitor | 0.7008 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6974 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3424 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6288 |
| CYP450 2D6 Substrate | Non-substrate | 0.6443 |
| CYP450 3A4 Substrate | Non-substrate | 0.5515 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8712 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8342 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6666 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5761 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8082 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5802 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8225 |
| Non-inhibitor | 0.7136 | |
| AMES Toxicity | AMES toxic | 0.7470 |
| Carcinogens | Non-carcinogens | 0.5065 |
| Fish Toxicity | High FHMT | 0.9147 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8534 |
| Honey Bee Toxicity | Low HBT | 0.5914 |
| Biodegradation | Not ready biodegradable | 0.9823 |
| Acute Oral Toxicity | III | 0.7982 |
| Carcinogenicity (Three-class) | Non-required | 0.6049 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5328 | LogS |
| Caco-2 Permeability | 1.0967 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1157 | LD50, mol/kg |
| Fish Toxicity | 0.8845 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9769 | pIGC50, ug/L |
From admetSAR