| General Information | |
|---|---|
| ZINC ID | ZINC000064859594 |
| Molecular Weight (Da) | 357 |
| SMILES | C[C@@H](O)CCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C24N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.168 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.895 |
| Activity (Ki) in nM | 15.4882 |
| Polar Surface Area (PSA) | 42.23 |
| 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 | 0.965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.5 |
| Xlogp3 | 4.99 |
| Wlogp | 5.19 |
| Mlogp | 3.31 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.44 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 0.00169 |
| Esol solubility (mol/l) | 0.00000474 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.000865 |
| Ali solubility (mol/l) | 0.00000242 |
| Ali class | Moderately |
| Silicos-it logsw | -7.63 |
| Silicos-it solubility (mg/ml) | 0.0000084 |
| Silicos-it solubility (mol/l) | 2.35E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.527 |
| Logd | 3.673 |
| Logp | 4.701 |
| F (20%) | 0.938 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 97.77% |
| Vdss | 0.946 |
| Fu | 0.84% |
| Cyp1a2-inh | 0.897 |
| Cyp1a2-sub | 0.224 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.894 |
| T12 | 0.023 |
| H-ht | 0.341 |
| Dili | 0.917 |
| Roa | 0.096 |
| Fdamdd | 0.84 |
| Skinsen | 0.268 |
| Ec | 0.003 |
| Ei | 0.663 |
| Respiratory | 0.28 |
| Bcf | 1.913 |
| Igc50 | 5.081 |
| Lc50 | 5.884 |
| Lc50dm | 6.368 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.645 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.711 |
| Nr-er-lbd | 0.717 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.577 |
| Sr-atad5 | 0.079 |
| Sr-hse | 0.126 |
| Sr-mmp | 0.839 |
| Sr-p53 | 0.465 |
| Vol | 391.647 |
| Dense | 0.912 |
| Flex | 0.273 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.483 |
| Synth | 2.572 |
| Fsp3 | 0.208 |
| Mce-18 | 42 |
| Natural product-likeness | -0.554 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |