JASMINE, OIL (JASMINUM GRANDIFLORUM L.)
General Information
| Mainterm | JASMINE, OIL (JASMINUM GRANDIFLORUM L.) |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 8022-96-6 |
| Regnum |
182.20 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92043553 |
| IUPAC Name | 1-[(Z)-but-2-enyl]-2-methylcyclopentene |
| InChI | InChI=1S/C10H16/c1-3-4-7-10-8-5-6-9(10)2/h3-4H,5-8H2,1-2H3/b4-3- |
| InChI Key | QUQOZOBHIUEDSV-ARJAWSKDSA-N |
| Canonical SMILES | CC=CCC1=C(CCC1)C |
| Molecular Formula | C10H16 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.238 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 161.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A A A A A A A A A A A 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 A A A A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g A A A I A A Q A A A A A A g A A I A A M A g 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 A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 136.125 |
| Exact Mass | 136.125 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| 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 | 1 |
| 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+ | 0.9750 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.7453 |
| P-glycoprotein Substrate | Non-substrate | 0.6580 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6676 |
| Non-inhibitor | 0.6901 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7684 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5462 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8665 |
| CYP450 2D6 Substrate | Non-substrate | 0.8119 |
| CYP450 3A4 Substrate | Non-substrate | 0.5886 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6608 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9190 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9333 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8889 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9647 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5729 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6933 |
| Non-inhibitor | 0.8648 | |
| AMES Toxicity | Non AMES toxic | 0.9301 |
| Carcinogens | Non-carcinogens | 0.6803 |
| Fish Toxicity | High FHMT | 0.9765 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9959 |
| Honey Bee Toxicity | High HBT | 0.8085 |
| Biodegradation | Ready biodegradable | 0.7252 |
| Acute Oral Toxicity | III | 0.8596 |
| Carcinogenicity (Three-class) | Non-required | 0.4528 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7918 | LogS |
| Caco-2 Permeability | 1.4326 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6777 | LD50, mol/kg |
| Fish Toxicity | -0.7576 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5954 | pIGC50, ug/L |
From admetSAR