| General Information | |
|---|---|
| ZINC ID | ZINC000100831836 |
| Molecular Weight (Da) | 454 |
| SMILES | COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12 |
| Molecular Formula | C27N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.755 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 3.871 |
| Activity (Ki) in nM | 30.2 |
| Polar Surface Area (PSA) | 55.73 |
| 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 | 0.81306827 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 0 |
| Xlogp3 | 4.22 |
| Wlogp | 3.85 |
| Mlogp | 2.78 |
| Silicos-it log p | 4.44 |
| Consensus log p | 3.06 |
| Esol log s | -5.05 |
| Esol solubility (mg/ml) | 4.04E-03 |
| Esol solubility (mol/l) | 8.90E-06 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 3.60E-03 |
| Ali solubility (mol/l) | 7.93E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 1.58E-04 |
| Silicos-it solubility (mol/l) | 3.49E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.07 |
| 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 | 5.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.154 |
| Logd | 3.878 |
| Logp | 4.666 |
| F (20%) | 0.888 |
| F (30%) | 0.118 |
| Mdck | 1.43E-05 |
| Ppb | 0.8155 |
| Vdss | 1.564 |
| Fu | 0.1749 |
| Cyp1a2-inh | 0.073 |
| Cyp1a2-sub | 0.353 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.921 |
| Cl | 6.216 |
| T12 | 0.042 |
| H-ht | 0.426 |
| Dili | 0.261 |
| Roa | 0.779 |
| Fdamdd | 0.891 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.87 |
| Bcf | 1.111 |
| Igc50 | 3.215 |
| Lc50 | 4.402 |
| Lc50dm | 6.139 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.119 |
| Nr-aromatase | 0.371 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.19 |
| Nr-ppar-gamma | 0.441 |
| Sr-are | 0.177 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.281 |
| Sr-mmp | 0.245 |
| Sr-p53 | 0.724 |
| Vol | 478.944 |
| Dense | 0.946 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.711 |
| Fsp3 | 4.416 |
| Mce-18 | 0.667 |
| Natural product-likeness | 108.156 |
| Alarm nmr | -0.116 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |