| General Information | |
|---|---|
| ZINC ID | ZINC000013557645 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCCC#CCc1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C25O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.556 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 7.382 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 18.46 |
| 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 | 0.9126898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.96 |
| Xlogp3 | 8.75 |
| Wlogp | 6.51 |
| Mlogp | 5.16 |
| Silicos-it log p | 6.84 |
| Consensus log p | 6.44 |
| Esol log s | -7.46 |
| Esol solubility (mg/ml) | 0.0000127 |
| Esol solubility (mol/l) | 3.47E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.02 |
| Ali solubility (mg/ml) | 0.00000035 |
| Ali solubility (mol/l) | 9.58E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.09 |
| Silicos-it solubility (mg/ml) | 0.00003 |
| Silicos-it solubility (mol/l) | 8.18E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.32 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.651 |
| Logd | 5.604 |
| Logp | 8.15 |
| F (20%) | 0.97 |
| F (30%) | 0.964 |
| Mdck | - |
| Ppb | 98.21% |
| Vdss | 5.691 |
| Fu | 0.90% |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.886 |
| Cl | 6.488 |
| T12 | 0.089 |
| H-ht | 0.968 |
| Dili | 0.673 |
| Roa | 0.071 |
| Fdamdd | 0.935 |
| Skinsen | 0.831 |
| Ec | 0.004 |
| Ei | 0.102 |
| Respiratory | 0.055 |
| Bcf | 3.018 |
| Igc50 | 5.214 |
| Lc50 | 6.626 |
| Lc50dm | 6.407 |
| Nr-ar | 0.102 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.661 |
| Nr-er | 0.133 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.582 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.645 |
| Sr-p53 | 0.299 |
| Vol | 417.048 |
| Dense | 0.878 |
| Flex | 0.294 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.339 |
| Synth | 3.712 |
| Fsp3 | 0.6 |
| Mce-18 | 61.75 |
| Natural product-likeness | 1.933 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |