| General Information | |
|---|---|
| ZINC ID | ZINC000013817349 |
| Molecular Weight (Da) | 452 |
| SMILES | COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCCC3)c12 |
| Molecular Formula | C28N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.822 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.1 |
| Activity (Ki) in nM | 89.125 |
| Polar Surface Area (PSA) | 46.5 |
| 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 | 0.81605762 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.85 |
| Xlogp3 | 5.43 |
| Wlogp | 5.01 |
| Mlogp | 3.8 |
| Silicos-it log p | 5.09 |
| Consensus log p | 4.83 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 7.14E-04 |
| Esol solubility (mol/l) | 1.58E-06 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 3.11E-04 |
| Ali solubility (mol/l) | 6.88E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7 |
| Silicos-it solubility (mg/ml) | 4.54E-05 |
| Silicos-it solubility (mol/l) | 1.00E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.341 |
| Logd | 4.444 |
| Logp | 5.752 |
| F (20%) | 0.981 |
| F (30%) | 0.94 |
| Mdck | 1.38E-05 |
| Ppb | 0.8668 |
| Vdss | 1.922 |
| Fu | 0.0464 |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.511 |
| Cyp2c19-sub | 0.942 |
| Cl | 5.193 |
| T12 | 0.03 |
| H-ht | 0.551 |
| Dili | 0.641 |
| Roa | 0.713 |
| Fdamdd | 0.929 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.746 |
| Bcf | 1.17 |
| Igc50 | 4.687 |
| Lc50 | 6.063 |
| Lc50dm | 6.617 |
| Nr-ar | 0.508 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.765 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.386 |
| Sr-are | 0.269 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.253 |
| Sr-mmp | 0.378 |
| Sr-p53 | 0.598 |
| Vol | 487.45 |
| Dense | 0.926 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.641 |
| Fsp3 | 4.368 |
| Mce-18 | 0.679 |
| Natural product-likeness | 108.83 |
| Alarm nmr | 0.025 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |