N-HEPTYLIDENEANILINE
General Information
| Mainterm | N-HEPTYLIDENEANILINE |
| CAS Reg.No.(or other ID) | 4275-05-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107536 |
| IUPAC Name | N-phenylheptan-1-imine |
| InChI | InChI=1S/C13H19N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3 |
| InChI Key | KMSXNTKLHGLTFH-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC=NC1=CC=CC=C1 |
| Molecular Formula | C13H19N |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 189.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 A A A A A A A A A A A B A A A A H A A A A A A A C A j B E A Q y w I I A A A C g A D R j R A C C A A A g A g A I i A A w Z I g I I C K A k Z G A I A B g g A A I y A c Q g 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 A A A A A A = = |
| Topological Polar Surface Area | 12.4 |
| Monoisotopic Mass | 189.152 |
| Exact Mass | 189.152 |
| XLogP3 | None |
| XLogP3-AA | 4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9744 |
| Human Intestinal Absorption | HIA+ | 0.9836 |
| Caco-2 Permeability | Caco2+ | 0.6948 |
| P-glycoprotein Substrate | Non-substrate | 0.6456 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7251 |
| Non-inhibitor | 0.8060 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5468 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3990 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7336 |
| CYP450 2D6 Substrate | Non-substrate | 0.5547 |
| CYP450 3A4 Substrate | Non-substrate | 0.6784 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6357 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8860 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6646 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5961 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9505 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5289 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7863 |
| Non-inhibitor | 0.7566 | |
| AMES Toxicity | Non AMES toxic | 0.8385 |
| Carcinogens | Non-carcinogens | 0.5838 |
| Fish Toxicity | High FHMT | 0.9690 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | Low HBT | 0.6830 |
| Biodegradation | Not ready biodegradable | 0.9281 |
| Acute Oral Toxicity | III | 0.6485 |
| Carcinogenicity (Three-class) | Non-required | 0.6480 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0761 | LogS |
| Caco-2 Permeability | 1.2520 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7601 | LD50, mol/kg |
| Fish Toxicity | -0.5546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.3579 | pIGC50, ug/L |
From admetSAR