| General Information | |
|---|---|
| ZINC ID | ZINC000096938009 |
| Molecular Weight (Da) | 336 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)N(CC)CC)ccc21 |
| Molecular Formula | C22N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.345 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 5.335 |
| Activity (Ki) in nM | 51.286 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.94665318 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.88 |
| Xlogp3 | 5.26 |
| Wlogp | 5.47 |
| Mlogp | 4.04 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.7 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00269 |
| Esol solubility (mol/l) | 0.000008 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 0.000971 |
| Ali solubility (mol/l) | 0.00000289 |
| Ali class | Moderately |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 0.0000354 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| 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 | 2.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.595 |
| Logd | 4.216 |
| Logp | 5.334 |
| F (20%) | 0.113 |
| F (30%) | 0.108 |
| Mdck | 1.12E-05 |
| Ppb | 0.9509 |
| Vdss | 1.243 |
| Fu | 0.0253 |
| Cyp1a2-inh | 0.889 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.127 |
| Cl | 5.271 |
| T12 | 0.12 |
| H-ht | 0.394 |
| Dili | 0.839 |
| Roa | 0.123 |
| Fdamdd | 0.856 |
| Skinsen | 0.126 |
| Ec | 0.003 |
| Ei | 0.226 |
| Respiratory | 0.782 |
| Bcf | 2.445 |
| Igc50 | 4.946 |
| Lc50 | 5.682 |
| Lc50dm | 5.71 |
| Nr-ar | 0.06 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.861 |
| Nr-aromatase | 0.886 |
| Nr-er | 0.199 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.273 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.569 |
| Sr-mmp | 0.49 |
| Sr-p53 | 0.51 |
| Vol | 375.727 |
| Dense | 0.895 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.525 |
| Synth | 2.01 |
| Fsp3 | 0.409 |
| Mce-18 | 17 |
| Natural product-likeness | -1.208 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |