| General Information | |
|---|---|
| ZINC ID | ZINC000045284281 |
| Molecular Weight (Da) | 313 |
| SMILES | COCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C20N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.681 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.447 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0.9794172 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.63 |
| Xlogp3 | 3.95 |
| Wlogp | 4.54 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.63 |
| Consensus log p | 3.92 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 0.0214 |
| Esol solubility (mol/l) | 0.0000683 |
| Esol class | Moderately |
| Ali log s | -4.31 |
| Ali solubility (mg/ml) | 0.0155 |
| Ali solubility (mol/l) | 0.0000494 |
| Ali class | Moderately |
| Silicos-it logsw | -5.86 |
| Silicos-it solubility (mg/ml) | 0.000436 |
| Silicos-it solubility (mol/l) | 0.00000139 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.722 |
| Logd | 3.722 |
| Logp | 4.411 |
| F (20%) | 0.639 |
| F (30%) | 0.621 |
| Mdck | - |
| Ppb | 88.08% |
| Vdss | 1.595 |
| Fu | 12.73% |
| Cyp1a2-inh | 0.213 |
| Cyp1a2-sub | 0.695 |
| Cyp2c19-inh | 0.73 |
| Cyp2c19-sub | 0.779 |
| Cl | 4.161 |
| T12 | 0.041 |
| H-ht | 0.112 |
| Dili | 0.707 |
| Roa | 0.258 |
| Fdamdd | 0.619 |
| Skinsen | 0.106 |
| Ec | 0.004 |
| Ei | 0.184 |
| Respiratory | 0.918 |
| Bcf | 1.946 |
| Igc50 | 4.582 |
| Lc50 | 5.717 |
| Lc50dm | 6.358 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.066 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.675 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.218 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.106 |
| Sr-mmp | 0.454 |
| Sr-p53 | 0.012 |
| Vol | 344.202 |
| Dense | 0.91 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.579 |
| Synth | 2.44 |
| Fsp3 | 0.55 |
| Mce-18 | 46.065 |
| Natural product-likeness | -0.733 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |