| General Information | |
|---|---|
| ZINC ID | ZINC000013742600 |
| Molecular Weight (Da) | 388 |
| SMILES | Cc1c(C(=O)c2coc3ccccc23)c2ccccc2n1CCN1CCOCC1 |
| Molecular Formula | C24N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.213 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.691 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 47.61 |
| 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 | 1.01275348 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.82 |
| Xlogp3 | 3.74 |
| Wlogp | 3.88 |
| Mlogp | 1.93 |
| Silicos-it log p | 4.5 |
| Consensus log p | 3.57 |
| Esol log s | -4.73 |
| Esol solubility (mg/ml) | 0.00717 |
| Esol solubility (mol/l) | 0.0000185 |
| Esol class | Moderately |
| Ali log s | -4.43 |
| Ali solubility (mg/ml) | 0.0144 |
| Ali solubility (mol/l) | 0.000037 |
| Ali class | Moderately |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 0.000029 |
| Silicos-it solubility (mol/l) | 7.46E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| 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 | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.634 |
| Logd | 3.673 |
| Logp | 4.254 |
| F (20%) | 0.156 |
| F (30%) | 0.854 |
| Mdck | - |
| Ppb | 96.42% |
| Vdss | 2.957 |
| Fu | 1.28% |
| Cyp1a2-inh | 0.826 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.701 |
| Cyp2c19-sub | 0.157 |
| Cl | 10.251 |
| T12 | 0.01 |
| H-ht | 0.698 |
| Dili | 0.901 |
| Roa | 0.872 |
| Fdamdd | 0.144 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.609 |
| Bcf | 1.859 |
| Igc50 | 4.313 |
| Lc50 | 6.033 |
| Lc50dm | 6.457 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.866 |
| Nr-aromatase | 0.176 |
| Nr-er | 0.349 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.752 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.231 |
| Sr-p53 | 0.475 |
| Vol | 405.514 |
| Dense | 0.957 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.479 |
| Synth | 2.409 |
| Fsp3 | 0.292 |
| Mce-18 | 56.452 |
| Natural product-likeness | -0.868 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |