| General Information | |
|---|---|
| ZINC ID | ZINC000096938363 |
| Molecular Weight (Da) | 351 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)NCC(C)(C)C)ncc21 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.565 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.175 |
| Activity (Ki) in nM | 43.6516 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.794 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.15 |
| Xlogp3 | 5.33 |
| Wlogp | 5.16 |
| Mlogp | 3.19 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.52 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00212 |
| Esol solubility (mol/l) | 0.00000604 |
| Esol class | Moderately |
| Ali log s | -6.07 |
| Ali solubility (mg/ml) | 0.000301 |
| Ali solubility (mol/l) | 0.00000085 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.34 |
| Silicos-it solubility (mg/ml) | 0.000016 |
| Silicos-it solubility (mol/l) | 4.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| 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 | 3 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.057 |
| Logd | 4.531 |
| Logp | 5.952 |
| F (20%) | 0.19 |
| F (30%) | 0.911 |
| Mdck | - |
| Ppb | 96.35% |
| Vdss | 2.422 |
| Fu | 2.29% |
| Cyp1a2-inh | 0.772 |
| Cyp1a2-sub | 0.696 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.386 |
| Cl | 4.794 |
| T12 | 0.054 |
| H-ht | 0.522 |
| Dili | 0.806 |
| Roa | 0.286 |
| Fdamdd | 0.94 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.782 |
| Bcf | 1.531 |
| Igc50 | 4.792 |
| Lc50 | 5.623 |
| Lc50dm | 5.403 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.792 |
| Nr-er | 0.257 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.161 |
| Sr-are | 0.496 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.635 |
| Sr-mmp | 0.644 |
| Sr-p53 | 0.849 |
| Vol | 386.724 |
| Dense | 0.908 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.624 |
| Synth | 2.325 |
| Fsp3 | 0.455 |
| Mce-18 | 19 |
| Natural product-likeness | -1.001 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |