| General Information | |
|---|---|
| ZINC ID | ZINC000299860743 |
| Molecular Weight (Da) | 410 |
| SMILES | CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)N[C@@H]2CC[C@@H](C)CC2)c1OC |
| Molecular Formula | C26N1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.004 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 6.489 |
| Activity (Ki) in nM | 2290.87 |
| Polar Surface Area (PSA) | 47.56 |
| 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 | 1.021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.67 |
| Xlogp3 | 6.71 |
| Wlogp | 6.02 |
| Mlogp | 4.15 |
| Silicos-it log p | 6.22 |
| Consensus log p | 5.55 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000201 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -7.51 |
| Ali solubility (mg/ml) | 0.0000126 |
| Ali solubility (mol/l) | 3.07E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.28 |
| Silicos-it solubility (mg/ml) | 0.00000216 |
| Silicos-it solubility (mol/l) | 5.27E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.03 |
| 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 | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.929 |
| Logd | 4.984 |
| Logp | 6.956 |
| F (20%) | 0.089 |
| F (30%) | 0.169 |
| Mdck | - |
| Ppb | 98.22% |
| Vdss | 0.913 |
| Fu | 0.80% |
| Cyp1a2-inh | 0.345 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.28 |
| Cl | 5.17 |
| T12 | 0.03 |
| H-ht | 0.27 |
| Dili | 0.508 |
| Roa | 0.108 |
| Fdamdd | 0.442 |
| Skinsen | 0.917 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.63 |
| Bcf | 2.503 |
| Igc50 | 5.079 |
| Lc50 | 5.896 |
| Lc50dm | 6.424 |
| Nr-ar | 0.707 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.388 |
| Nr-aromatase | 0.661 |
| Nr-er | 0.414 |
| Nr-er-lbd | 0.161 |
| Nr-ppar-gamma | 0.572 |
| Sr-are | 0.506 |
| Sr-atad5 | 0.303 |
| Sr-hse | 0.189 |
| Sr-mmp | 0.78 |
| Sr-p53 | 0.486 |
| Vol | 451.495 |
| Dense | 0.906 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.58 |
| Synth | 2.221 |
| Fsp3 | 0.5 |
| Mce-18 | 41.538 |
| Natural product-likeness | -0.319 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |