| General Information | |
|---|---|
| ZINC ID | ZINC000013742542 |
| Molecular Weight (Da) | 362 |
| SMILES | Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1 |
| Molecular Formula | C23N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.532 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.101 |
| Activity (Ki) in nM | 1778.28 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.09923732 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.55 |
| Xlogp3 | 3.71 |
| Wlogp | 3.44 |
| Mlogp | 2.43 |
| Silicos-it log p | 4.62 |
| Consensus log p | 3.55 |
| Esol log s | -4.51 |
| Esol solubility (mg/ml) | 0.0113 |
| Esol solubility (mol/l) | 0.0000312 |
| Esol class | Moderately |
| Ali log s | -4.12 |
| Ali solubility (mg/ml) | 0.0272 |
| Ali solubility (mol/l) | 0.000075 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 0.0000821 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.213 |
| Logd | 3.69 |
| Logp | 4.036 |
| F (20%) | 0.013 |
| F (30%) | 0.355 |
| Mdck | - |
| Ppb | 95.76% |
| Vdss | 2.185 |
| Fu | 2.48% |
| Cyp1a2-inh | 0.55 |
| Cyp1a2-sub | 0.879 |
| Cyp2c19-inh | 0.723 |
| Cyp2c19-sub | 0.446 |
| Cl | 8.853 |
| T12 | 0.02 |
| H-ht | 0.498 |
| Dili | 0.804 |
| Roa | 0.615 |
| Fdamdd | 0.04 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.479 |
| Bcf | 1.738 |
| Igc50 | 4.176 |
| Lc50 | 5.245 |
| Lc50dm | 5.2 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.67 |
| Nr-aromatase | 0.043 |
| Nr-er | 0.254 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.444 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.064 |
| Sr-p53 | 0.065 |
| Vol | 390.621 |
| Dense | 0.927 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.647 |
| Synth | 2.11 |
| Fsp3 | 0.348 |
| Mce-18 | 47.419 |
| Natural product-likeness | -1.187 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |