| General Information | |
|---|---|
| ZINC ID | ZINC000064858572 |
| Molecular Weight (Da) | 357 |
| SMILES | O=C(c1cccc2ccccc12)c1cn(CCCCCO)c2ccccc12 |
| Molecular Formula | C24N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.351 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.974 |
| Activity (Ki) in nM | 34.6737 |
| 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 | 1.088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.45 |
| Xlogp3 | 4.91 |
| Wlogp | 5.19 |
| Mlogp | 3.31 |
| Silicos-it log p | 5.38 |
| Consensus log p | 4.45 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 0.00221 |
| Esol solubility (mol/l) | 0.00000619 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 0.00105 |
| Ali solubility (mol/l) | 0.00000293 |
| Ali class | Moderately |
| Silicos-it logsw | -8 |
| Silicos-it solubility (mg/ml) | 0.00000355 |
| Silicos-it solubility (mol/l) | 9.93E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| 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 | 2.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.379 |
| Logd | 3.987 |
| Logp | 4.88 |
| F (20%) | 0.975 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 97.73% |
| Vdss | 0.983 |
| Fu | 0.73% |
| Cyp1a2-inh | 0.891 |
| Cyp1a2-sub | 0.197 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.059 |
| Cl | 6.696 |
| T12 | 0.033 |
| H-ht | 0.162 |
| Dili | 0.931 |
| Roa | 0.099 |
| Fdamdd | 0.19 |
| Skinsen | 0.458 |
| Ec | 0.003 |
| Ei | 0.895 |
| Respiratory | 0.261 |
| Bcf | 1.969 |
| Igc50 | 5.155 |
| Lc50 | 5.813 |
| Lc50dm | 6.052 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.77 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.709 |
| Nr-er-lbd | 0.567 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.815 |
| Sr-atad5 | 0.257 |
| Sr-hse | 0.331 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.479 |
| Vol | 391.647 |
| Dense | 0.912 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.365 |
| Synth | 2.068 |
| Fsp3 | 0.208 |
| Mce-18 | 20 |
| Natural product-likeness | -0.691 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |