| General Information | |
|---|---|
| ZINC ID | ZINC000013678325 |
| Molecular Weight (Da) | 393 |
| SMILES | CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)c2ccccc21 |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.706 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.367 |
| Activity (Ki) in nM | 1905.46 |
| 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 | 0.85868388 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.5 |
| Xlogp3 | 5.36 |
| Wlogp | 4.75 |
| Mlogp | 3.63 |
| Silicos-it log p | 4.49 |
| Consensus log p | 4.35 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 0.00141 |
| Esol solubility (mol/l) | 0.0000036 |
| Esol class | Moderately |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000256 |
| Ali solubility (mol/l) | 0.00000065 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.33 |
| Silicos-it solubility (mg/ml) | 0.000182 |
| Silicos-it solubility (mol/l) | 0.00000046 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.91 |
| Logd | 4.156 |
| Logp | 5.372 |
| F (20%) | 0.004 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 94.73% |
| Vdss | 1.075 |
| Fu | 1.61% |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.137 |
| Cyp2c19-inh | 0.851 |
| Cyp2c19-sub | 0.1 |
| Cl | 2.892 |
| T12 | 0.014 |
| H-ht | 0.318 |
| Dili | 0.524 |
| Roa | 0.095 |
| Fdamdd | 0.022 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.322 |
| Bcf | 2.634 |
| Igc50 | 5.078 |
| Lc50 | 6.061 |
| Lc50dm | 6.283 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.251 |
| Nr-er-lbd | 0.071 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.409 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.615 |
| Sr-mmp | 0.705 |
| Sr-p53 | 0.085 |
| Vol | 421.929 |
| Dense | 0.93 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.722 |
| Synth | 3.544 |
| Fsp3 | 0.6 |
| Mce-18 | 65 |
| Natural product-likeness | -0.889 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |