| General Information | |
|---|---|
| ZINC ID | ZINC000013858625 |
| Molecular Weight (Da) | 291 |
| SMILES | CCCCCn1ccc(C(=O)c2cccc3ccccc23)c1 |
| Molecular Formula | C20N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.344 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 4.862 |
| Activity (Ki) in nM | 87.0964 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.131 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.5 |
| Xlogp3 | 4.98 |
| Wlogp | 5.06 |
| Mlogp | 3.23 |
| Silicos-it log p | 4.93 |
| Consensus log p | 4.34 |
| Esol log s | -4.89 |
| Esol solubility (mg/ml) | 0.00373 |
| Esol solubility (mol/l) | 0.0000128 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 0.00192 |
| Ali solubility (mol/l) | 0.00000659 |
| Ali class | Moderately |
| Silicos-it logsw | -6.92 |
| Silicos-it solubility (mg/ml) | 0.0000348 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| 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 | 1 |
| Synthetic accessibility | 2.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.534 |
| Logd | 4.895 |
| Logp | 5.228 |
| F (20%) | 0.71 |
| F (30%) | 0.83 |
| Mdck | - |
| Ppb | 96.48% |
| Vdss | 1.764 |
| Fu | 1.94% |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.221 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.979 |
| T12 | 0.08 |
| H-ht | 0.051 |
| Dili | 0.958 |
| Roa | 0.092 |
| Fdamdd | 0.247 |
| Skinsen | 0.309 |
| Ec | 0.003 |
| Ei | 0.252 |
| Respiratory | 0.243 |
| Bcf | 1.896 |
| Igc50 | 4.861 |
| Lc50 | 5.581 |
| Lc50dm | 5.058 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.795 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.729 |
| Nr-er-lbd | 0.562 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.127 |
| Sr-hse | 0.474 |
| Sr-mmp | 0.772 |
| Sr-p53 | 0.079 |
| Vol | 327.502 |
| Dense | 0.889 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.459 |
| Synth | 2.085 |
| Fsp3 | 0.25 |
| Mce-18 | 15 |
| Natural product-likeness | -0.691 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |