| General Information | |
|---|---|
| ZINC ID | ZINC000013678318 |
| Molecular Weight (Da) | 359 |
| SMILES | CCCCCn1cc(C(=O)Nc2ccc(C#N)cc2)c(=O)c2ccccc21 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.771 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.565 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 74.89 |
| 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 | 1.05409932 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.64 |
| Xlogp3 | 4.25 |
| Wlogp | 4.12 |
| Mlogp | 2.14 |
| Silicos-it log p | 4.27 |
| Consensus log p | 3.49 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 6.81E-03 |
| Esol solubility (mol/l) | 1.89E-05 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.05E-03 |
| Ali solubility (mol/l) | 2.92E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 1.62E-05 |
| Silicos-it solubility (mol/l) | 4.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 2 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.229 |
| Logd | 3.218 |
| Logp | 4.314 |
| F (20%) | 0.005 |
| F (30%) | 0.246 |
| Mdck | 1.66E-05 |
| Ppb | 0.9613 |
| Vdss | 0.636 |
| Fu | 0.0257 |
| Cyp1a2-inh | 0.258 |
| Cyp1a2-sub | 0.181 |
| Cyp2c19-inh | 0.566 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.934 |
| T12 | 0.115 |
| H-ht | 0.711 |
| Dili | 0.937 |
| Roa | 0.335 |
| Fdamdd | 0.757 |
| Skinsen | 0.663 |
| Ec | 0.003 |
| Ei | 0.388 |
| Respiratory | 0.165 |
| Bcf | 1.147 |
| Igc50 | 4.698 |
| Lc50 | 5.488 |
| Lc50dm | 5.9 |
| Nr-ar | 0.29 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.764 |
| Sr-are | 0.76 |
| Sr-atad5 | 0.126 |
| Sr-hse | 0.267 |
| Sr-mmp | 0.851 |
| Sr-p53 | 0.847 |
| Vol | 384.968 |
| Dense | 0.933 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.666 |
| Fsp3 | 2.049 |
| Mce-18 | 0.227 |
| Natural product-likeness | 17 |
| Alarm nmr | -1.589 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |