| General Information | |
|---|---|
| ZINC ID | ZINC000096270879 |
| Molecular Weight (Da) | 322 |
| SMILES | COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3C)cc2c1C |
| Molecular Formula | C21O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.085 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 5.914 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | 0.96290254 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.53 |
| Xlogp3 | 5.27 |
| Wlogp | 4.63 |
| Mlogp | 3.89 |
| Silicos-it log p | 6.44 |
| Consensus log p | 4.75 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00113 |
| Esol solubility (mol/l) | 0.00000351 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000457 |
| Ali solubility (mol/l) | 0.00000142 |
| Ali class | Moderately |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 0.0000021 |
| Silicos-it solubility (mol/l) | 6.50E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.696 |
| Logd | 4.342 |
| Logp | 5.282 |
| F (20%) | 0.005 |
| F (30%) | 0.295 |
| Mdck | 2.84E-05 |
| Ppb | 1.0058 |
| Vdss | 0.303 |
| Fu | 0.0078 |
| Cyp1a2-inh | 0.455 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.828 |
| Cl | 6.74 |
| T12 | 0.149 |
| H-ht | 0.777 |
| Dili | 0.963 |
| Roa | 0.105 |
| Fdamdd | 0.711 |
| Skinsen | 0.256 |
| Ec | 0.004 |
| Ei | 0.798 |
| Respiratory | 0.054 |
| Bcf | 3.137 |
| Igc50 | 4.746 |
| Lc50 | 5.541 |
| Lc50dm | 5.946 |
| Nr-ar | 0.159 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.216 |
| Nr-er-lbd | 0.077 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.501 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.565 |
| Sr-p53 | 0.295 |
| Vol | 351.382 |
| Dense | 0.917 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.66 |
| Synth | 2.416 |
| Fsp3 | 0.286 |
| Mce-18 | 19 |
| Natural product-likeness | 0.223 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |