| General Information | |
|---|---|
| ZINC ID | ZINC000095604685 |
| Molecular Weight (Da) | 375 |
| SMILES | Cc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |
| Molecular Formula | C26O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.711 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 28 |
| LogP | 6.296 |
| Activity (Ki) in nM | 42.658 |
| 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 | 0.899 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.16 |
| Xlogp3 | 7.1 |
| Wlogp | 6.35 |
| Mlogp | 5.28 |
| Silicos-it log p | 6.34 |
| Consensus log p | 5.85 |
| Esol log s | -6.89 |
| Esol solubility (mg/ml) | 0.0000487 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 0.0000109 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000116 |
| Silicos-it solubility (mol/l) | 3.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.54 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.91 |
| Logd | 5.168 |
| Logp | 7.139 |
| F (20%) | 0.243 |
| F (30%) | 0.609 |
| Mdck | 1.57E-05 |
| Ppb | 0.9977 |
| Vdss | 1.911 |
| Fu | 0.0056 |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.438 |
| Cyp2c19-inh | 0.633 |
| Cyp2c19-sub | 0.164 |
| Cl | 3.576 |
| T12 | 0.018 |
| H-ht | 0.342 |
| Dili | 0.212 |
| Roa | 0.099 |
| Fdamdd | 0.324 |
| Skinsen | 0.012 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.915 |
| Bcf | 3.678 |
| Igc50 | 5.194 |
| Lc50 | 6.353 |
| Lc50dm | 6.471 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.441 |
| Nr-er-lbd | 0.293 |
| Nr-ppar-gamma | 0.201 |
| Sr-are | 0.851 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.936 |
| Sr-mmp | 0.969 |
| Sr-p53 | 0.924 |
| Vol | 408.675 |
| Dense | 0.916 |
| Flex | 0.036 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.62 |
| Synth | 3.977 |
| Fsp3 | 0.538 |
| Mce-18 | 86.7 |
| Natural product-likeness | 0.852 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |