| General Information | |
|---|---|
| ZINC ID | ZINC000013557630 |
| Molecular Weight (Da) | 338 |
| SMILES | CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C23O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.815 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.675 |
| Activity (Ki) in nM | 3.09 |
| 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 | 0.986 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.36 |
| Xlogp3 | 7.8 |
| Wlogp | 6.01 |
| Mlogp | 4.74 |
| Silicos-it log p | 5.88 |
| Consensus log p | 5.76 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000498 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -8.26 |
| Ali solubility (mg/ml) | 0.00000184 |
| Ali solubility (mol/l) | 5.45E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000339 |
| Silicos-it solubility (mol/l) | 0.000001 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.83 |
| 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 | 1 |
| Synthetic accessibility | 4.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.389 |
| Logd | 5.456 |
| Logp | 8.039 |
| F (20%) | 0.982 |
| F (30%) | 0.949 |
| Mdck | 1.62E-05 |
| Ppb | 1.0044 |
| Vdss | 6.546 |
| Fu | 0.0073 |
| Cyp1a2-inh | 0.315 |
| Cyp1a2-sub | 0.791 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.631 |
| Cl | 4.521 |
| T12 | 0.055 |
| H-ht | 0.905 |
| Dili | 0.871 |
| Roa | 0.059 |
| Fdamdd | 0.934 |
| Skinsen | 0.889 |
| Ec | 0.024 |
| Ei | 0.635 |
| Respiratory | 0.552 |
| Bcf | 2.961 |
| Igc50 | 5.273 |
| Lc50 | 6.35 |
| Lc50dm | 6.242 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.66 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.218 |
| Nr-er-lbd | 0.352 |
| Nr-ppar-gamma | 0.636 |
| Sr-are | 0.758 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.281 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.782 |
| Vol | 382.456 |
| Dense | 0.884 |
| Flex | 0.176 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.42 |
| Synth | 3.73 |
| Fsp3 | 0.565 |
| Mce-18 | 62.278 |
| Natural product-likeness | 2.086 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |