| General Information | |
|---|---|
| ZINC ID | ZINC000013817323 |
| Molecular Weight (Da) | 456 |
| SMILES | COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)c(C)n(CCN3CCOCC3)c12 |
| Molecular Formula | C27N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.763 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 4.312 |
| Activity (Ki) in nM | 38.019 |
| 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 | 0.77294081 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.72 |
| Xlogp3 | 4.72 |
| Wlogp | 4.24 |
| Mlogp | 2.78 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.24 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 1.91E-03 |
| Esol solubility (mol/l) | 4.18E-06 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 1.09E-03 |
| Ali solubility (mol/l) | 2.40E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.8 |
| Silicos-it solubility (mg/ml) | 7.20E-05 |
| Silicos-it solubility (mol/l) | 1.58E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.73 |
| 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 | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.335 |
| Logd | 4.336 |
| Logp | 5.246 |
| F (20%) | 0.738 |
| F (30%) | 0.053 |
| Mdck | 1.64E-05 |
| Ppb | 0.8523 |
| Vdss | 1.445 |
| Fu | 0.0796 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.292 |
| Cyp2c19-inh | 0.679 |
| Cyp2c19-sub | 0.926 |
| Cl | 6.743 |
| T12 | 0.032 |
| H-ht | 0.434 |
| Dili | 0.21 |
| Roa | 0.674 |
| Fdamdd | 0.082 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.776 |
| Bcf | 1.189 |
| Igc50 | 3.409 |
| Lc50 | 4.505 |
| Lc50dm | 5.571 |
| Nr-ar | 0.139 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.106 |
| Nr-aromatase | 0.419 |
| Nr-er | 0.207 |
| Nr-er-lbd | 0.062 |
| Nr-ppar-gamma | 0.475 |
| Sr-are | 0.441 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.156 |
| Sr-mmp | 0.262 |
| Sr-p53 | 0.236 |
| Vol | 487.501 |
| Dense | 0.934 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.69 |
| Fsp3 | 3.324 |
| Mce-18 | 0.667 |
| Natural product-likeness | 93 |
| Alarm nmr | -0.133 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |