| General Information | |
|---|---|
| ZINC ID | ZINC000013742508 |
| Molecular Weight (Da) | 393 |
| SMILES | COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c(C)cccc23)cc1 |
| Molecular Formula | C24N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.995 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.085 |
| Activity (Ki) in nM | 1548.82 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.99008047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.93 |
| Xlogp3 | 3.68 |
| Wlogp | 3.45 |
| Mlogp | 2.08 |
| Silicos-it log p | 4.68 |
| Consensus log p | 3.56 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 0.0104 |
| Esol solubility (mol/l) | 0.0000264 |
| Esol class | Moderately |
| Ali log s | -4.29 |
| Ali solubility (mg/ml) | 0.0202 |
| Ali solubility (mol/l) | 0.0000516 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000698 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.232 |
| Logd | 3.534 |
| Logp | 3.961 |
| F (20%) | 0.016 |
| F (30%) | 0.19 |
| Mdck | - |
| Ppb | 96.28% |
| Vdss | 1.577 |
| Fu | 2.02% |
| Cyp1a2-inh | 0.478 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.739 |
| Cl | 9.652 |
| T12 | 0.026 |
| H-ht | 0.676 |
| Dili | 0.871 |
| Roa | 0.648 |
| Fdamdd | 0.034 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.527 |
| Bcf | 1.795 |
| Igc50 | 4.364 |
| Lc50 | 5.705 |
| Lc50dm | 6.262 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.671 |
| Nr-aromatase | 0.07 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.12 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.453 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.106 |
| Sr-p53 | 0.173 |
| Vol | 416.707 |
| Dense | 0.941 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.598 |
| Synth | 2.271 |
| Fsp3 | 0.375 |
| Mce-18 | 49.333 |
| Natural product-likeness | -0.985 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |