| General Information | |
|---|---|
| ZINC ID | ZINC000096024680 |
| Molecular Weight (Da) | 384 |
| SMILES | COc1cccc2c(C(=O)N3CCN(C)[C@H](C)C3)cn(CC3CCCCC3)c12 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.973 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.023 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.80965858 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.08 |
| Xlogp3 | 3.98 |
| Wlogp | 3.24 |
| Mlogp | 2.77 |
| Silicos-it log p | 3.08 |
| Consensus log p | 3.43 |
| Esol log s | -4.63 |
| Esol solubility (mg/ml) | 0.00893 |
| Esol solubility (mol/l) | 0.0000233 |
| Esol class | Moderately |
| Ali log s | -4.47 |
| Ali solubility (mg/ml) | 0.0129 |
| Ali solubility (mol/l) | 0.0000336 |
| Ali class | Moderately |
| Silicos-it logsw | -4.64 |
| Silicos-it solubility (mg/ml) | 0.00885 |
| Silicos-it solubility (mol/l) | 0.0000231 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.508 |
| Logd | 3.611 |
| Logp | 4.193 |
| F (20%) | 0.952 |
| F (30%) | 0.028 |
| Mdck | - |
| Ppb | 80.19% |
| Vdss | 1.398 |
| Fu | 11.75% |
| Cyp1a2-inh | 0.188 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.654 |
| Cyp2c19-sub | 0.95 |
| Cl | 4.473 |
| T12 | 0.069 |
| H-ht | 0.942 |
| Dili | 0.863 |
| Roa | 0.379 |
| Fdamdd | 0.408 |
| Skinsen | 0.19 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.917 |
| Bcf | 1.432 |
| Igc50 | 4.347 |
| Lc50 | 5.204 |
| Lc50dm | 4.756 |
| Nr-ar | 0.457 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.016 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.36 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.294 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.023 |
| Sr-p53 | 0.013 |
| Vol | 409.527 |
| Dense | 0.936 |
| Flex | 0.217 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.801 |
| Synth | 2.907 |
| Fsp3 | 0.609 |
| Mce-18 | 77.892 |
| Natural product-likeness | -0.932 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |