| General Information | |
|---|---|
| ZINC ID | ZINC000013647661 |
| Molecular Weight (Da) | 393 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC3C4CC5CC(C4)CC3C5)cc1OC2(C)C |
| Molecular Formula | C27O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.383 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.685 |
| Activity (Ki) in nM | 75.858 |
| 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 | 0.596 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.29 |
| Xlogp3 | 8.56 |
| Wlogp | 6.62 |
| Mlogp | 5.65 |
| Silicos-it log p | 5.59 |
| Consensus log p | 6.14 |
| Esol log s | -7.69 |
| Esol solubility (mg/ml) | 0.00000805 |
| Esol solubility (mol/l) | 2.05E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.05 |
| Ali solubility (mg/ml) | 0.00000034 |
| Ali solubility (mol/l) | 8.86E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.89 |
| Silicos-it solubility (mg/ml) | 0.000505 |
| Silicos-it solubility (mol/l) | 0.00000129 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.62 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.583 |
| Logd | 5.795 |
| Logp | 8.013 |
| F (20%) | 0.15 |
| F (30%) | 0.673 |
| Mdck | 2.09E-05 |
| Ppb | 0.9698 |
| Vdss | 4.343 |
| Fu | 0.0092 |
| Cyp1a2-inh | 0.046 |
| Cyp1a2-sub | 0.323 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.48 |
| Cl | 7.405 |
| T12 | 0.032 |
| H-ht | 0.947 |
| Dili | 0.682 |
| Roa | 0.078 |
| Fdamdd | 0.304 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.054 |
| Respiratory | 0.094 |
| Bcf | 3.701 |
| Igc50 | 5.309 |
| Lc50 | 6.598 |
| Lc50dm | 6.351 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.18 |
| Nr-er-lbd | 0.297 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.618 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.186 |
| Sr-mmp | 0.951 |
| Sr-p53 | 0.181 |
| Vol | 431.244 |
| Dense | 0.91 |
| Flex | 0.071 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.573 |
| Synth | 4.924 |
| Fsp3 | 0.704 |
| Mce-18 | 120.522 |
| Natural product-likeness | 1.871 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |