| General Information | |
|---|---|
| ZINC ID | ZINC000028460304 |
| Molecular Weight (Da) | 305 |
| SMILES | CCCCCn1cc(C(=O)Cc2ccccc2)c2ccccc21 |
| Molecular Formula | C21N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.521 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 5.326 |
| Activity (Ki) in nM | 89.1251 |
| 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 | 1.16093623 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.46 |
| Xlogp3 | 5.27 |
| Wlogp | 5.26 |
| Mlogp | 3.73 |
| Silicos-it log p | 5.32 |
| Consensus log p | 4.61 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00257 |
| Esol solubility (mol/l) | 0.00000843 |
| Esol class | Moderately |
| Ali log s | -5.48 |
| Ali solubility (mg/ml) | 0.00101 |
| Ali solubility (mol/l) | 0.0000033 |
| Ali class | Moderately |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 0.0000146 |
| Silicos-it solubility (mol/l) | 4.78E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| 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 | 1 |
| Synthetic accessibility | 2.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.441 |
| Logd | 4.576 |
| Logp | 5.399 |
| F (20%) | 0.958 |
| F (30%) | 0.692 |
| Mdck | - |
| Ppb | 96.27% |
| Vdss | 1.074 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.701 |
| Cyp1a2-sub | 0.474 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.065 |
| Cl | 8.902 |
| T12 | 0.095 |
| H-ht | 0.133 |
| Dili | 0.941 |
| Roa | 0.405 |
| Fdamdd | 0.127 |
| Skinsen | 0.188 |
| Ec | 0.003 |
| Ei | 0.265 |
| Respiratory | 0.2 |
| Bcf | 2.388 |
| Igc50 | 5.031 |
| Lc50 | 6.431 |
| Lc50dm | 5.631 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.479 |
| Nr-aromatase | 0.211 |
| Nr-er | 0.692 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.449 |
| Sr-atad5 | 0.361 |
| Sr-hse | 0.281 |
| Sr-mmp | 0.358 |
| Sr-p53 | 0.034 |
| Vol | 344.798 |
| Dense | 0.885 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.431 |
| Synth | 1.869 |
| Fsp3 | 0.286 |
| Mce-18 | 15 |
| Natural product-likeness | -0.914 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |