| General Information | |
|---|---|
| ZINC ID | ZINC000096938075 |
| Molecular Weight (Da) | 349 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)N3CCNCC3)ccc21 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.604 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.059 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 37.27 |
| 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 | 1.03022491 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.52 |
| Xlogp3 | 3.87 |
| Wlogp | 3.27 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.01 |
| Consensus log p | 3.57 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 0.0133 |
| Esol solubility (mol/l) | 0.0000381 |
| Esol class | Moderately |
| Ali log s | -4.35 |
| Ali solubility (mg/ml) | 0.0156 |
| Ali solubility (mol/l) | 0.0000447 |
| Ali class | Moderately |
| Silicos-it logsw | -6.55 |
| Silicos-it solubility (mg/ml) | 0.0000992 |
| Silicos-it solubility (mol/l) | 0.00000028 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 2.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.433 |
| Logd | 3.548 |
| Logp | 3.876 |
| F (20%) | 0.06 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 85.76% |
| Vdss | 2.475 |
| Fu | 10.53% |
| Cyp1a2-inh | 0.874 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.444 |
| Cyp2c19-sub | 0.636 |
| Cl | 4.539 |
| T12 | 0.068 |
| H-ht | 0.932 |
| Dili | 0.894 |
| Roa | 0.596 |
| Fdamdd | 0.618 |
| Skinsen | 0.212 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.649 |
| Bcf | 1.142 |
| Igc50 | 4.459 |
| Lc50 | 5.106 |
| Lc50dm | 4.195 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.799 |
| Nr-aromatase | 0.023 |
| Nr-er | 0.123 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.087 |
| Sr-p53 | 0.087 |
| Vol | 378.168 |
| Dense | 0.923 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.706 |
| Synth | 2.115 |
| Fsp3 | 0.409 |
| Mce-18 | 45.161 |
| Natural product-likeness | -1.005 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |