CARYOPHYLLENE ALCOHOL ACETATE
General Information
| Mainterm | CARYOPHYLLENE ALCOHOL ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 17622-35-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 101108817 |
| IUPAC Name | |
| InChI | InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12?,14-,15+ |
| InChI Key | MJYUBUQHKCAJQR-TUJTUWMJSA-N |
| Canonical SMILES | CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C |
| Molecular Formula | C15H26O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.372 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 293.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Y M A A A A w A A A A B g A Y A A A A A A A A G g A A C A A A D x S g g A I C A A A A A 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 E A I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A A A A A Q A A B A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 222.198 |
| Exact Mass | 222.198 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 4 |
| 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+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.7704 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8003 |
| Non-inhibitor | 0.8029 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8129 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5633 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7703 |
| CYP450 2D6 Substrate | Non-substrate | 0.8451 |
| CYP450 3A4 Substrate | Substrate | 0.7092 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6703 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9560 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8399 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8893 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9098 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9512 |
| Non-inhibitor | 0.7684 | |
| AMES Toxicity | Non AMES toxic | 0.8554 |
| Carcinogens | Non-carcinogens | 0.8905 |
| Fish Toxicity | High FHMT | 0.9744 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6252 |
| Honey Bee Toxicity | High HBT | 0.8370 |
| Biodegradation | Not ready biodegradable | 0.9785 |
| Acute Oral Toxicity | III | 0.7685 |
| Carcinogenicity (Three-class) | Non-required | 0.6521 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3002 | LogS |
| Caco-2 Permeability | 1.6474 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9386 | LD50, mol/kg |
| Fish Toxicity | 0.9158 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8282 | pIGC50, ug/L |
From admetSAR