| General Information | |
|---|---|
| ZINC ID | ZINC000045391403 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCc1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.833 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.472 |
| Activity (Ki) in nM | 1412.538 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | 0.83234709 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.33 |
| Xlogp3 | 6.5 |
| Wlogp | 5.8 |
| Mlogp | 4.27 |
| Silicos-it log p | 5.58 |
| Consensus log p | 5.3 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 4.33E-04 |
| Esol solubility (mol/l) | 1.22E-06 |
| Esol class | Moderately |
| Ali log s | -7.1 |
| Ali solubility (mg/ml) | 2.82E-05 |
| Ali solubility (mol/l) | 7.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 4.82E-05 |
| Silicos-it solubility (mol/l) | 1.36E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.372 |
| Logd | 4.737 |
| Logp | 6.993 |
| F (20%) | 0.995 |
| F (30%) | 0.99 |
| Mdck | 1.56E-05 |
| Ppb | 0.9989 |
| Vdss | 5.005 |
| Fu | 0.0305 |
| Cyp1a2-inh | 0.241 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.917 |
| Cl | 1.794 |
| T12 | 0.17 |
| H-ht | 0.945 |
| Dili | 0.57 |
| Roa | 0.079 |
| Fdamdd | 0.922 |
| Skinsen | 0.133 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.893 |
| Bcf | 2.907 |
| Igc50 | 4.585 |
| Lc50 | 6.873 |
| Lc50dm | 6.623 |
| Nr-ar | 0.193 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.895 |
| Nr-aromatase | 0.655 |
| Nr-er | 0.127 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.565 |
| Sr-are | 0.484 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.126 |
| Sr-mmp | 0.855 |
| Sr-p53 | 0.463 |
| Vol | 396.09 |
| Dense | 0.897 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.52 |
| Fsp3 | 3.48 |
| Mce-18 | 0.609 |
| Natural product-likeness | 65.405 |
| Alarm nmr | 1.437 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |