| General Information | |
|---|---|
| ZINC ID | ZINC000299832493 |
| Molecular Weight (Da) | 318 |
| SMILES | CCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NC[C@H](C)CC |
| Molecular Formula | C21N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.591 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 23 |
| LogP | 6.156 |
| Activity (Ki) in nM | 309.03 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.83308821 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.92 |
| Xlogp3 | 6.38 |
| Wlogp | 5.73 |
| Mlogp | 4.57 |
| Silicos-it log p | 6.39 |
| Consensus log p | 5.6 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 0.00396 |
| Esol solubility (mol/l) | 0.0000125 |
| Esol class | Moderately |
| Ali log s | -6.78 |
| Ali solubility (mg/ml) | 0.0000524 |
| Ali solubility (mol/l) | 0.00000016 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 0.0068 |
| Silicos-it solubility (mol/l) | 0.0000214 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.71 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.584 |
| Logd | 4.802 |
| Logp | 5.161 |
| F (20%) | 0.301 |
| F (30%) | 0.346 |
| Mdck | - |
| Ppb | 100.11% |
| Vdss | 1.633 |
| Fu | 1.67% |
| Cyp1a2-inh | 0.611 |
| Cyp1a2-sub | 0.395 |
| Cyp2c19-inh | 0.713 |
| Cyp2c19-sub | 0.499 |
| Cl | 2.768 |
| T12 | 0.847 |
| H-ht | 0.885 |
| Dili | 0.004 |
| Roa | 0.015 |
| Fdamdd | 0.969 |
| Skinsen | 0.983 |
| Ec | 0.038 |
| Ei | 0.441 |
| Respiratory | 0.958 |
| Bcf | 2.497 |
| Igc50 | 4.921 |
| Lc50 | 5.924 |
| Lc50dm | 6.295 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.054 |
| Nr-er | 0.058 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.935 |
| Sr-mmp | 0.422 |
| Sr-p53 | 0.944 |
| Vol | 378.377 |
| Dense | 0.839 |
| Flex | 2.8 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.262 |
| Synth | 3.54 |
| Fsp3 | 0.571 |
| Mce-18 | 2 |
| Natural product-likeness | 1.17 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |