| General Information | |
|---|---|
| ZINC ID | ZINC000299822820 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@H](C)C1)C2(C)C |
| Molecular Formula | C21O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.66 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 6.28 |
| Activity (Ki) in nM | 181.97 |
| 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 | 1.119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.99 |
| Xlogp3 | 6.45 |
| Wlogp | 5.87 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.8 |
| Consensus log p | 5.3 |
| Esol log s | -5.78 |
| Esol solubility (mg/ml) | 0.000519 |
| Esol solubility (mol/l) | 0.00000165 |
| Esol class | Moderately |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000431 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000131 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.473 |
| Logd | 5.093 |
| Logp | 6.995 |
| F (20%) | 0.998 |
| F (30%) | 0.996 |
| Mdck | 1.48E-05 |
| Ppb | 0.9772 |
| Vdss | 2.702 |
| Fu | 0.0164 |
| Cyp1a2-inh | 0.848 |
| Cyp1a2-sub | 0.617 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.567 |
| Cl | 4.952 |
| T12 | 0.165 |
| H-ht | 0.03 |
| Dili | 0.104 |
| Roa | 0.084 |
| Fdamdd | 0.885 |
| Skinsen | 0.923 |
| Ec | 0.016 |
| Ei | 0.676 |
| Respiratory | 0.926 |
| Bcf | 2.77 |
| Igc50 | 4.905 |
| Lc50 | 5.46 |
| Lc50dm | 5.311 |
| Nr-ar | 0.434 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.458 |
| Nr-aromatase | 0.461 |
| Nr-er | 0.506 |
| Nr-er-lbd | 0.523 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.653 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.571 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.159 |
| Vol | 353.137 |
| Dense | 0.89 |
| Flex | 0.25 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.704 |
| Synth | 3.423 |
| Fsp3 | 0.619 |
| Mce-18 | 62.588 |
| Natural product-likeness | 1.146 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |