| General Information | |
|---|---|
| ZINC ID | ZINC000095604949 |
| Molecular Weight (Da) | 409 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CC=O)CC[C@H]21 |
| Molecular Formula | C27O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.199 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.633 |
| Activity (Ki) in nM | 11.22 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0.571 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.78 |
| Xlogp3 | 6.55 |
| Wlogp | 6.12 |
| Mlogp | 4.77 |
| Silicos-it log p | 5.69 |
| Consensus log p | 5.38 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000145 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000193 |
| Ali solubility (mol/l) | 4.73E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.91 |
| Silicos-it solubility (mg/ml) | 0.000506 |
| Silicos-it solubility (mol/l) | 0.00000124 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| 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 | 6.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.863 |
| Logd | 5.407 |
| Logp | 7.182 |
| F (20%) | 0.38 |
| F (30%) | 0.887 |
| Mdck | 2.13E-05 |
| Ppb | 0.8293 |
| Vdss | 1.86 |
| Fu | 0.011 |
| Cyp1a2-inh | 0.053 |
| Cyp1a2-sub | 0.699 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.321 |
| Cl | 2.859 |
| T12 | 0.063 |
| H-ht | 0.764 |
| Dili | 0.026 |
| Roa | 0.034 |
| Fdamdd | 0.839 |
| Skinsen | 0.183 |
| Ec | 0.003 |
| Ei | 0.075 |
| Respiratory | 0.955 |
| Bcf | 3.271 |
| Igc50 | 5.168 |
| Lc50 | 6.464 |
| Lc50dm | 6.292 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.773 |
| Nr-aromatase | 0.869 |
| Nr-er | 0.322 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.679 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.875 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.947 |
| Vol | 440.034 |
| Dense | 0.928 |
| Flex | 0.103 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.613 |
| Synth | 5.151 |
| Fsp3 | 0.741 |
| Mce-18 | 126.596 |
| Natural product-likeness | 1.649 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |