| General Information | |
|---|---|
| ZINC ID | ZINC000299830751 |
| Molecular Weight (Da) | 272 |
| SMILES | CCc1cc2c(cc1O)OC1=C(CC[C@@H](C)C1)C2(C)C |
| Molecular Formula | C18O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.857 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 20 |
| LogP | 4.912 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.67518234 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.36 |
| Xlogp3 | 4.83 |
| Wlogp | 4.7 |
| Mlogp | 3.71 |
| Silicos-it log p | 4.64 |
| Consensus log p | 4.25 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 5.10E-03 |
| Esol solubility (mol/l) | 1.87E-05 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 1.79E-03 |
| Ali solubility (mol/l) | 6.58E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.18 |
| Silicos-it solubility (mg/ml) | 1.78E-03 |
| Silicos-it solubility (mol/l) | 6.55E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.94 |
| Logd | 4.727 |
| Logp | 5.748 |
| F (20%) | 0.966 |
| F (30%) | 0.981 |
| Mdck | 2.02E-05 |
| Ppb | 0.9758 |
| Vdss | 2.197 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.941 |
| Cyp1a2-sub | 0.8 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.669 |
| Cl | 5.603 |
| T12 | 0.232 |
| H-ht | 0.02 |
| Dili | 0.161 |
| Roa | 0.128 |
| Fdamdd | 0.903 |
| Skinsen | 0.916 |
| Ec | 0.01 |
| Ei | 0.897 |
| Respiratory | 0.915 |
| Bcf | 2.068 |
| Igc50 | 4.746 |
| Lc50 | 5.164 |
| Lc50dm | 5.053 |
| Nr-ar | 0.541 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.409 |
| Nr-er | 0.243 |
| Nr-er-lbd | 0.126 |
| Nr-ppar-gamma | 0.344 |
| Sr-are | 0.449 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.342 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.271 |
| Vol | 301.249 |
| Dense | 0.904 |
| Flex | 16 |
| Nstereo | 0.062 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.803 |
| Fsp3 | 3.503 |
| Mce-18 | 0.556 |
| Natural product-likeness | 63.786 |
| Alarm nmr | 0.974 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |