| General Information | |
|---|---|
| ZINC ID | ZINC000013742555 |
| Molecular Weight (Da) | 377 |
| SMILES | Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1C |
| Molecular Formula | C24N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.573 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.588 |
| Activity (Ki) in nM | 141.254 |
| 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 | 1.11708688 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.92 |
| Xlogp3 | 4.07 |
| Wlogp | 3.75 |
| Mlogp | 2.64 |
| Silicos-it log p | 5.14 |
| Consensus log p | 3.91 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.0059 |
| Esol solubility (mol/l) | 0.0000157 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 0.0119 |
| Ali solubility (mol/l) | 0.0000317 |
| Ali class | Moderately |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 0.0000358 |
| Silicos-it solubility (mol/l) | 9.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.654 |
| Logd | 3.945 |
| Logp | 4.545 |
| F (20%) | 0.012 |
| F (30%) | 0.108 |
| Mdck | - |
| Ppb | 96.16% |
| Vdss | 2.059 |
| Fu | 1.94% |
| Cyp1a2-inh | 0.514 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.654 |
| Cyp2c19-sub | 0.513 |
| Cl | 8.745 |
| T12 | 0.02 |
| H-ht | 0.453 |
| Dili | 0.679 |
| Roa | 0.527 |
| Fdamdd | 0.055 |
| Skinsen | 0.089 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.537 |
| Bcf | 1.783 |
| Igc50 | 4.342 |
| Lc50 | 5.279 |
| Lc50dm | 5.469 |
| Nr-ar | 0.06 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.656 |
| Nr-aromatase | 0.096 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.049 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.468 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.066 |
| Sr-p53 | 0.13 |
| Vol | 407.917 |
| Dense | 0.922 |
| 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 | 0.628 |
| Synth | 2.197 |
| Fsp3 | 0.375 |
| Mce-18 | 49.333 |
| Natural product-likeness | -1.253 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |