| General Information | |
|---|---|
| ZINC ID | ZINC000014975803 |
| Molecular Weight (Da) | 476 |
| SMILES | COc1cc2c(cc1OCc1ccccc1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1 |
| Molecular Formula | C30N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.603 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 5.486 |
| Activity (Ki) in nM | 1.778 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.03 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.73 |
| Xlogp3 | 5.77 |
| Wlogp | 6.37 |
| Mlogp | 3.55 |
| Silicos-it log p | 6.51 |
| Consensus log p | 5.39 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000291 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.58 |
| Ali solubility (mg/ml) | 0.000124 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.0000016 |
| Silicos-it solubility (mol/l) | 3.37E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.021 |
| Logd | 4.418 |
| Logp | 6.074 |
| F (20%) | 0.011 |
| F (30%) | 0.055 |
| Mdck | 1.96E-05 |
| Ppb | 0.9843 |
| Vdss | 0.927 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.826 |
| Cyp2c19-sub | 0.288 |
| Cl | 7.86 |
| T12 | 0.04 |
| H-ht | 0.248 |
| Dili | 0.591 |
| Roa | 0.551 |
| Fdamdd | 0.935 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.926 |
| Bcf | 1.919 |
| Igc50 | 5.255 |
| Lc50 | 6.889 |
| Lc50dm | 6.993 |
| Nr-ar | 0.058 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.488 |
| Nr-aromatase | 0.954 |
| Nr-er | 0.38 |
| Nr-er-lbd | 0.608 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.716 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.178 |
| Sr-mmp | 0.765 |
| Sr-p53 | 0.517 |
| Vol | 509.72 |
| Dense | 0.932 |
| Flex | 0.308 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.348 |
| Synth | 2.728 |
| Fsp3 | 0.5 |
| Mce-18 | 73.022 |
| Natural product-likeness | -0.329 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |