| General Information | |
|---|---|
| ZINC ID | ZINC000095556557 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.527 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.313 |
| Activity (Ki) in nM | 0.257 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.663504 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.42 |
| Xlogp3 | 4.32 |
| Wlogp | 3.9 |
| Mlogp | 2.93 |
| Silicos-it log p | 3.96 |
| Consensus log p | 3.71 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 1.18E-02 |
| Esol solubility (mol/l) | 3.31E-05 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 2.79E-03 |
| Ali solubility (mol/l) | 7.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.07 |
| Silicos-it solubility (mg/ml) | 3.01E-03 |
| Silicos-it solubility (mol/l) | 8.45E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| 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 | 5.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.471 |
| Logd | 3.065 |
| Logp | 4.12 |
| F (20%) | 0.006 |
| F (30%) | 0.007 |
| Mdck | 2.15E-05 |
| Ppb | 0.8366 |
| Vdss | 0.899 |
| Fu | 0.0519 |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.338 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.155 |
| Cl | 3.638 |
| T12 | 0.046 |
| H-ht | 0.44 |
| Dili | 0.295 |
| Roa | 0.047 |
| Fdamdd | 0.021 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.031 |
| Bcf | 2.491 |
| Igc50 | 4.54 |
| Lc50 | 5.646 |
| Lc50dm | 6.199 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.018 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.153 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.618 |
| Sr-mmp | 0.315 |
| Sr-p53 | 0.014 |
| Vol | 383.87 |
| Dense | 0.928 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.786 |
| Fsp3 | 3.782 |
| Mce-18 | 0.727 |
| Natural product-likeness | 55.579 |
| Alarm nmr | -0.683 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |