| General Information | |
|---|---|
| ZINC ID | ZINC000096270891 |
| Molecular Weight (Da) | 308 |
| SMILES | COc1c(C)c(C)c2oc(=O)c(Cc3ccccc3)cc2c1C |
| Molecular Formula | C20O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.044 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 5.428 |
| Activity (Ki) in nM | 1778.279 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8662607 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.42 |
| Xlogp3 | 4.9 |
| Wlogp | 4.32 |
| Mlogp | 3.66 |
| Silicos-it log p | 5.92 |
| Consensus log p | 4.44 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.15E-03 |
| Esol solubility (mol/l) | 6.99E-06 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 1.06E-03 |
| Ali solubility (mol/l) | 3.43E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 4.81E-06 |
| Silicos-it solubility (mol/l) | 1.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.564 |
| Logd | 4.146 |
| Logp | 4.821 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | 2.74E-05 |
| Ppb | 1.0039 |
| Vdss | 0.314 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.607 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.7 |
| Cl | 7.132 |
| T12 | 0.194 |
| H-ht | 0.821 |
| Dili | 0.965 |
| Roa | 0.138 |
| Fdamdd | 0.366 |
| Skinsen | 0.317 |
| Ec | 0.004 |
| Ei | 0.698 |
| Respiratory | 0.084 |
| Bcf | 3.135 |
| Igc50 | 4.597 |
| Lc50 | 5.655 |
| Lc50dm | 6.069 |
| Nr-ar | 0.148 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.934 |
| Nr-aromatase | 0.826 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.501 |
| Sr-p53 | 0.163 |
| Vol | 334.086 |
| Dense | 0.922 |
| Flex | 18 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.677 |
| Fsp3 | 2.296 |
| Mce-18 | 0.25 |
| Natural product-likeness | 18 |
| Alarm nmr | 0.395 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |