| General Information | |
|---|---|
| ZINC ID | ZINC000003871503 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc(O)cc1 |
| Molecular Formula | C26N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.145 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 29 |
| LogP | 7.327 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.85078311 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.02 |
| Xlogp3 | 6.06 |
| Wlogp | 7.29 |
| Mlogp | 3.95 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.24 |
| Esol log s | -6.35 |
| Esol solubility (mg/ml) | 0.000187 |
| Esol solubility (mol/l) | 0.00000045 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 0.0000367 |
| Ali solubility (mol/l) | 8.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.85 |
| Silicos-it solubility (mg/ml) | 0.00000058 |
| Silicos-it solubility (mol/l) | 1.42E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.706 |
| Logd | 3.674 |
| Logp | 3.397 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.29E-05 |
| Ppb | 1.0048 |
| Vdss | 2.69 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.24 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.165 |
| Cl | 3.72 |
| T12 | 0.946 |
| H-ht | 0.172 |
| Dili | 0.059 |
| Roa | 0.003 |
| Fdamdd | 0.621 |
| Skinsen | 0.973 |
| Ec | 0.004 |
| Ei | 0.524 |
| Respiratory | 0.891 |
| Bcf | 1.163 |
| Igc50 | 5.326 |
| Lc50 | 2.438 |
| Lc50dm | 4.844 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.625 |
| Nr-aromatase | 0.672 |
| Nr-er | 0.762 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.149 |
| Sr-hse | 0.95 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.85 |
| Vol | 457.181 |
| Dense | 0.865 |
| Flex | 1.455 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.184 |
| Synth | 2.67 |
| Fsp3 | 0.423 |
| Mce-18 | 6 |
| Natural product-likeness | 0.322 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |