| General Information | |
|---|---|
| ZINC ID | ZINC000198566941 |
| Molecular Weight (Da) | 298 |
| SMILES | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(CCCCC)cc1O |
| Molecular Formula | C21O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.263 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 6.83 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 20.23 |
| 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 | 1.046 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.23 |
| Xlogp3 | 6.88 |
| Wlogp | 6.14 |
| Mlogp | 4.97 |
| Silicos-it log p | 5.89 |
| Consensus log p | 5.62 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.000441 |
| Esol solubility (mol/l) | 0.00000148 |
| Esol class | Moderately |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000229 |
| Ali solubility (mol/l) | 7.67E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000301 |
| Silicos-it solubility (mol/l) | 0.00000101 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.37 |
| Logd | 4.921 |
| Logp | 7.017 |
| F (20%) | 0.996 |
| F (30%) | 0.994 |
| Mdck | - |
| Ppb | 98.79% |
| Vdss | 7.746 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.836 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.85 |
| Cl | 5.361 |
| T12 | 0.066 |
| H-ht | 0.609 |
| Dili | 0.307 |
| Roa | 0.26 |
| Fdamdd | 0.951 |
| Skinsen | 0.391 |
| Ec | 0.012 |
| Ei | 0.694 |
| Respiratory | 0.607 |
| Bcf | 2.719 |
| Igc50 | 5.086 |
| Lc50 | 6.853 |
| Lc50dm | 6.947 |
| Nr-ar | 0.102 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.645 |
| Nr-er | 0.397 |
| Nr-er-lbd | 0.473 |
| Nr-ppar-gamma | 0.704 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.219 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.354 |
| Vol | 350.267 |
| Dense | 0.851 |
| Flex | 0.462 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.494 |
| Synth | 3.317 |
| Fsp3 | 0.524 |
| Mce-18 | 42.25 |
| Natural product-likeness | 1.744 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |