| General Information | |
|---|---|
| ZINC ID | ZINC000040425171 |
| Molecular Weight (Da) | 419 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21 |
| Molecular Formula | C24N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.819 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.04 |
| Activity (Ki) in nM | 0.38 |
| Polar Surface Area (PSA) | 82.18 |
| 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 | 1.00995612 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.6 |
| Xlogp3 | 3.39 |
| Wlogp | 4.47 |
| Mlogp | 2.21 |
| Silicos-it log p | 4.09 |
| Consensus log p | 3.55 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 0.0121 |
| Esol solubility (mol/l) | 0.000029 |
| Esol class | Moderately |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00671 |
| Ali solubility (mol/l) | 0.000016 |
| Ali class | Moderately |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000125 |
| Silicos-it solubility (mol/l) | 2.99E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.45 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.649 |
| Logd | 3.496 |
| Logp | 3.905 |
| F (20%) | 0.007 |
| F (30%) | 0.95 |
| Mdck | 2.18E-05 |
| Ppb | 0.9736 |
| Vdss | 1.952 |
| Fu | 0.0332 |
| Cyp1a2-inh | 0.894 |
| Cyp1a2-sub | 0.852 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.103 |
| Cl | 7.918 |
| T12 | 0.181 |
| H-ht | 0.935 |
| Dili | 0.944 |
| Roa | 0.887 |
| Fdamdd | 0.951 |
| Skinsen | 0.152 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.947 |
| Bcf | 1.906 |
| Igc50 | 3.913 |
| Lc50 | 4.785 |
| Lc50dm | 5.638 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.17 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.245 |
| Nr-er | 0.634 |
| Nr-er-lbd | 0.066 |
| Nr-ppar-gamma | 0.696 |
| Sr-are | 0.897 |
| Sr-atad5 | 0.09 |
| Sr-hse | 0.117 |
| Sr-mmp | 0.677 |
| Sr-p53 | 0.846 |
| Vol | 427.507 |
| Dense | 0.978 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.492 |
| Synth | 2.459 |
| Fsp3 | 0.375 |
| Mce-18 | 57.576 |
| Natural product-likeness | -1.862 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |