| General Information | |
|---|---|
| ZINC ID | ZINC000013557665 |
| Molecular Weight (Da) | 367 |
| SMILES | CC(=O)NCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C23N1O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.013 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.268 |
| Activity (Ki) in nM | 309.03 |
| Polar Surface Area (PSA) | 58.56 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.71564847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.77 |
| Xlogp3 | 5.25 |
| Wlogp | 4.15 |
| Mlogp | 3.33 |
| Silicos-it log p | 4.65 |
| Consensus log p | 4.23 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 0.00173 |
| Esol solubility (mol/l) | 0.00000472 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 0.000217 |
| Ali solubility (mol/l) | 0.00000059 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.58 |
| Silicos-it solubility (mg/ml) | 0.000978 |
| Silicos-it solubility (mol/l) | 0.00000266 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.11 |
| Logd | 3.735 |
| Logp | 5.059 |
| F (20%) | 0.971 |
| F (30%) | 0.975 |
| Mdck | - |
| Ppb | 96.99% |
| Vdss | 4.593 |
| Fu | 1.60% |
| Cyp1a2-inh | 0.366 |
| Cyp1a2-sub | 0.704 |
| Cyp2c19-inh | 0.958 |
| Cyp2c19-sub | 0.689 |
| Cl | 6.991 |
| T12 | 0.409 |
| H-ht | 0.922 |
| Dili | 0.483 |
| Roa | 0.101 |
| Fdamdd | 0.947 |
| Skinsen | 0.386 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.394 |
| Bcf | 0.418 |
| Igc50 | 4.047 |
| Lc50 | 5.483 |
| Lc50dm | 5.342 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.803 |
| Nr-aromatase | 0.298 |
| Nr-er | 0.472 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.164 |
| Sr-are | 0.696 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.329 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.605 |
| Vol | 399.607 |
| Dense | 0.919 |
| Flex | 0.222 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.481 |
| Synth | 3.88 |
| Fsp3 | 0.522 |
| Mce-18 | 65.714 |
| Natural product-likeness | 1.758 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |