| General Information | |
|---|---|
| ZINC ID | ZINC000095604189 |
| Molecular Weight (Da) | 377 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2-c2cc(O)ccc21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.364 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 28 |
| LogP | 5.543 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.77479112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.55 |
| Xlogp3 | 6.38 |
| Wlogp | 5.75 |
| Mlogp | 4.47 |
| Silicos-it log p | 5.33 |
| Consensus log p | 5.1 |
| Esol log s | -6.44 |
| Esol solubility (mg/ml) | 0.000135 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000229 |
| Ali solubility (mol/l) | 6.09E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.55 |
| Silicos-it solubility (mg/ml) | 0.000107 |
| Silicos-it solubility (mol/l) | 0.00000028 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.991 |
| Logd | 4.798 |
| Logp | 6.405 |
| F (20%) | 0.879 |
| F (30%) | 0.466 |
| Mdck | 1.72E-05 |
| Ppb | 0.9863 |
| Vdss | 1.724 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.311 |
| Cyp1a2-sub | 0.248 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.081 |
| Cl | 4.69 |
| T12 | 0.05 |
| H-ht | 0.298 |
| Dili | 0.094 |
| Roa | 0.107 |
| Fdamdd | 0.551 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.054 |
| Respiratory | 0.925 |
| Bcf | 3.401 |
| Igc50 | 5.238 |
| Lc50 | 6.276 |
| Lc50dm | 6.419 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.063 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.884 |
| Nr-er-lbd | 0.841 |
| Nr-ppar-gamma | 0.774 |
| Sr-are | 0.857 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.978 |
| Sr-mmp | 0.988 |
| Sr-p53 | 0.946 |
| Vol | 400.169 |
| Dense | 0.94 |
| 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 | 0.655 |
| Synth | 4.057 |
| Fsp3 | 0.52 |
| Mce-18 | 87.684 |
| Natural product-likeness | 1.178 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |