| General Information | |
|---|---|
| ZINC ID | ZINC000299832644 |
| Molecular Weight (Da) | 505 |
| SMILES | COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3CCN2CCOCC2)cc1 |
| Molecular Formula | C29N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.011 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 4.163 |
| Activity (Ki) in nM | 1.479 |
| Polar Surface Area (PSA) | 85.69 |
| 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 | 0.8623417 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.82 |
| Xlogp3 | 3.59 |
| Wlogp | 3.33 |
| Mlogp | 2.73 |
| Silicos-it log p | 4.13 |
| Consensus log p | 3.72 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 4.79E-03 |
| Esol solubility (mol/l) | 9.50E-06 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 4.24E-03 |
| Ali solubility (mol/l) | 8.39E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.46 |
| Silicos-it solubility (mg/ml) | 1.75E-05 |
| Silicos-it solubility (mol/l) | 3.47E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.83 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.833 |
| Logd | 3.604 |
| Logp | 4.42 |
| F (20%) | 0.021 |
| F (30%) | 0.111 |
| Mdck | 2.30E-05 |
| Ppb | 0.8327 |
| Vdss | 2.429 |
| Fu | 0.0422 |
| Cyp1a2-inh | 0.114 |
| Cyp1a2-sub | 0.708 |
| Cyp2c19-inh | 0.566 |
| Cyp2c19-sub | 0.571 |
| Cl | 6.751 |
| T12 | 0.039 |
| H-ht | 0.925 |
| Dili | 0.835 |
| Roa | 0.799 |
| Fdamdd | 0.058 |
| Skinsen | 0.265 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.266 |
| Bcf | 1.106 |
| Igc50 | 3.88 |
| Lc50 | 4.916 |
| Lc50dm | 5.476 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.381 |
| Nr-aromatase | 0.706 |
| Nr-er | 0.397 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.649 |
| Sr-atad5 | 0.094 |
| Sr-hse | 0.137 |
| Sr-mmp | 0.21 |
| Sr-p53 | 0.57 |
| Vol | 522.778 |
| Dense | 0.965 |
| Flex | 31 |
| Nstereo | 0.258 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.528 |
| Fsp3 | 2.581 |
| Mce-18 | 0.483 |
| Natural product-likeness | 66.558 |
| Alarm nmr | -1.24 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |