| General Information | |
|---|---|
| ZINC ID | ZINC000013742605 |
| Molecular Weight (Da) | 388 |
| SMILES | Cc1c(C(=O)c2cccc3ccoc23)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 | 70.7946 |
| 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 | 1.002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.48 |
| Xlogp3 | 3.74 |
| Wlogp | 3.88 |
| Mlogp | 1.93 |
| Silicos-it log p | 4.5 |
| Consensus log p | 3.51 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.585 |
| Logd | 3.629 |
| Logp | 3.944 |
| F (20%) | 0.062 |
| F (30%) | 0.607 |
| Mdck | - |
| Ppb | 96.38% |
| Vdss | 2.817 |
| Fu | 1.47% |
| Cyp1a2-inh | 0.863 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.711 |
| Cyp2c19-sub | 0.135 |
| Cl | 10.72 |
| T12 | 0.015 |
| H-ht | 0.802 |
| Dili | 0.899 |
| Roa | 0.72 |
| Fdamdd | 0.18 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.571 |
| Bcf | 1.839 |
| Igc50 | 4.193 |
| Lc50 | 5.999 |
| Lc50dm | 5.923 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.884 |
| Nr-aromatase | 0.39 |
| Nr-er | 0.322 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.65 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.218 |
| Sr-p53 | 0.22 |
| 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 | 2.516 |
| Fsp3 | 0.292 |
| Mce-18 | 56.452 |
| Natural product-likeness | -0.728 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |