(cistrans)-(1,3)/(1,4)-cyclohexanedimethanol (1,3-cyclohexanedimethanol
General Information
| Mainterm | (cistrans)-(1,3)/(1,4)-cyclohexanedimethanol (1,3-cyclohexanedimethanol |
| CAS Reg.No.(or other ID) | 3971-28-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 107204 |
| IUPAC Name | [3-(hydroxymethyl)cyclohexyl]methanol |
| InChI | InChI=1S/C8H16O2/c9-5-7-2-1-3-8(4-7)6-10/h7-10H,1-6H2 |
| InChI Key | LUSFFPXRDZKBMF-UHFFFAOYSA-N |
| Canonical SMILES | C1CC(CC(C1)CO)CO |
| Molecular Formula | C8H16O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.214 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 83.3 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A A A A A A A A A G g A A C A A A D Q C g g A I A 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 4 G A O 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 = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 144.115 |
| Exact Mass | 144.115 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.7645 |
| Human Intestinal Absorption | HIA+ | 0.9661 |
| Caco-2 Permeability | Caco2+ | 0.5215 |
| P-glycoprotein Substrate | Non-substrate | 0.7375 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9768 |
| Non-inhibitor | 0.7512 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7263 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6313 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8466 |
| CYP450 2D6 Substrate | Non-substrate | 0.8502 |
| CYP450 3A4 Substrate | Non-substrate | 0.8153 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8357 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9533 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8889 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9436 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8970 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7381 |
| Non-inhibitor | 0.9066 | |
| AMES Toxicity | Non AMES toxic | 0.8942 |
| Carcinogens | Non-carcinogens | 0.7790 |
| Fish Toxicity | Low FHMT | 0.6749 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8138 |
| Honey Bee Toxicity | High HBT | 0.6913 |
| Biodegradation | Ready biodegradable | 0.5530 |
| Acute Oral Toxicity | III | 0.8594 |
| Carcinogenicity (Three-class) | Non-required | 0.5821 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0016 | LogS |
| Caco-2 Permeability | 1.5565 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6853 | LD50, mol/kg |
| Fish Toxicity | 2.8605 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9349 | pIGC50, ug/L |
From admetSAR