HYDROABIETYL ALCOHOL
General Information
| Mainterm | HYDROABIETYL ALCOHOL |
| CAS Reg.No.(or other ID) | 61524-98-9 |
| Regnum |
175.105 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62185 |
| IUPAC Name | 2-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthren-1-yl)methoxy]ethanol |
| InChI | InChI=1S/C22H38O2/c1-16(2)17-6-8-19-18(14-17)7-9-20-21(3,15-24-13-12-23)10-5-11-22(19,20)4/h7,16-17,19-20,23H,5-6,8-15H2,1-4H3 |
| InChI Key | BXEDLWDWUMPARN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1CCC2C(=CCC3C2(CCCC3(C)COCCO)C)C1 |
| Molecular Formula | C22H38O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 334.544 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 469.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 I A A A A A A A A C A A A A A G g A A C A A A D w C g g A I C A A A A B g C A A i B C A A A A A A A g A A A A C A A A A A g B E A I A A Q A C A A A E g A A L A A O A w P A P g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 334.287 |
| Exact Mass | 334.287 |
| XLogP3 | None |
| XLogP3-AA | 5.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 5 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6385 |
| P-glycoprotein Substrate | Substrate | 0.8061 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7584 |
| Inhibitor | 0.7427 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6840 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5715 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8269 |
| CYP450 2D6 Substrate | Non-substrate | 0.8194 |
| CYP450 3A4 Substrate | Substrate | 0.6771 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8798 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7535 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8743 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6537 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8589 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8915 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8424 |
| Inhibitor | 0.5596 | |
| AMES Toxicity | Non AMES toxic | 0.7239 |
| Carcinogens | Non-carcinogens | 0.7999 |
| Fish Toxicity | High FHMT | 0.9523 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.7975 |
| Biodegradation | Not ready biodegradable | 0.9601 |
| Acute Oral Toxicity | III | 0.7922 |
| Carcinogenicity (Three-class) | Non-required | 0.6525 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8953 | LogS |
| Caco-2 Permeability | 1.3997 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7747 | LD50, mol/kg |
| Fish Toxicity | 1.3374 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0877 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Diterpenoid - Abietane diterpenoid - Phenanthrene - Hydrophenanthrene - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
From ClassyFire