| General Information | |
|---|---|
| ZINC ID | ZINC000026188945 |
| Molecular Weight (Da) | 464 |
| SMILES | COc1cccc2c3c(=O)n([C@@H]4C(C)(C)[C@@H]5CC[C@@]4(C)C5)ccc3n(CCN3CCOCC3)c12 |
| Molecular Formula | C28N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.182 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 4.757 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 48.63 |
| 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 | 0.82 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.57 |
| Xlogp3 | 4.17 |
| Wlogp | 4.3 |
| Mlogp | 3.46 |
| Silicos-it log p | 4.3 |
| Consensus log p | 4.16 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00235 |
| Esol solubility (mol/l) | 0.00000508 |
| Esol class | Moderately |
| Ali log s | -4.9 |
| Ali solubility (mg/ml) | 0.00584 |
| Ali solubility (mol/l) | 0.0000126 |
| Ali class | Moderately |
| Silicos-it logsw | -6.44 |
| Silicos-it solubility (mg/ml) | 0.000167 |
| Silicos-it solubility (mol/l) | 0.00000036 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 5.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.433 |
| Logd | 3.994 |
| Logp | 5.112 |
| F (20%) | 0.729 |
| F (30%) | 0.929 |
| Mdck | 1.99E-05 |
| Ppb | 0.9062 |
| Vdss | 1.939 |
| Fu | 0.0497 |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.635 |
| Cyp2c19-sub | 0.901 |
| Cl | 6.955 |
| T12 | 0.065 |
| H-ht | 0.746 |
| Dili | 0.448 |
| Roa | 0.47 |
| Fdamdd | 0.934 |
| Skinsen | 0.234 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.823 |
| Bcf | 1.519 |
| Igc50 | 4.506 |
| Lc50 | 5.867 |
| Lc50dm | 5.6 |
| Nr-ar | 0.135 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.186 |
| Nr-aromatase | 0.679 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.189 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.603 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.415 |
| Sr-mmp | 0.441 |
| Sr-p53 | 0.646 |
| Vol | 485.048 |
| Dense | 0.955 |
| Flex | 0.167 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.551 |
| Synth | 4.589 |
| Fsp3 | 0.607 |
| Mce-18 | 122.111 |
| Natural product-likeness | 0.02 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |