| General Information | |
|---|---|
| ZINC ID | ZINC000013557647 |
| Molecular Weight (Da) | 324 |
| SMILES | CCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C22O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.585 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 6.218 |
| Activity (Ki) in nM | 10.9648 |
| 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 | 0.85 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.03 |
| Xlogp3 | 7.02 |
| Wlogp | 5.43 |
| Mlogp | 4.53 |
| Silicos-it log p | 5.48 |
| Consensus log p | 5.3 |
| Esol log s | -6.33 |
| Esol solubility (mg/ml) | 0.000153 |
| Esol solubility (mol/l) | 0.00000047 |
| Esol class | Poorly sol |
| Ali log s | -7.45 |
| Ali solubility (mg/ml) | 0.0000114 |
| Ali solubility (mol/l) | 3.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.6 |
| Silicos-it solubility (mg/ml) | 0.000809 |
| Silicos-it solubility (mol/l) | 0.00000249 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.29 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.249 |
| Logd | 5.088 |
| Logp | 6.961 |
| F (20%) | 0.969 |
| F (30%) | 0.969 |
| Mdck | - |
| Ppb | 99.20% |
| Vdss | 5.493 |
| Fu | 1.15% |
| Cyp1a2-inh | 0.292 |
| Cyp1a2-sub | 0.819 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.776 |
| Cl | 6.976 |
| T12 | 0.176 |
| H-ht | 0.957 |
| Dili | 0.316 |
| Roa | 0.099 |
| Fdamdd | 0.959 |
| Skinsen | 0.553 |
| Ec | 0.005 |
| Ei | 0.251 |
| Respiratory | 0.494 |
| Bcf | 3.02 |
| Igc50 | 5.042 |
| Lc50 | 6.103 |
| Lc50dm | 6.333 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.842 |
| Nr-aromatase | 0.729 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.157 |
| Nr-ppar-gamma | 0.752 |
| Sr-are | 0.755 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.285 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.668 |
| Vol | 365.16 |
| Dense | 0.888 |
| Flex | 0.118 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.587 |
| Synth | 3.884 |
| Fsp3 | 0.545 |
| Mce-18 | 62.588 |
| Natural product-likeness | 2.351 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |