| General Information | |
|---|---|
| ZINC ID | ZINC000013680127 |
| Molecular Weight (Da) | 363 |
| SMILES | O=C1[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)C(=O)N1c1ccccc1 |
| Molecular Formula | C21Cl1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.676 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 5.408 |
| Activity (Ki) in nM | 6606.93 |
| Polar Surface Area (PSA) | 40.62 |
| 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 | 1.06892478 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.27 |
| Xlogp3 | 4.76 |
| Wlogp | 3.97 |
| Mlogp | 4.23 |
| Silicos-it log p | 3.44 |
| Consensus log p | 3.93 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00144 |
| Esol solubility (mol/l) | 0.00000396 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 0.00164 |
| Ali solubility (mol/l) | 0.00000453 |
| Ali class | Moderately |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 0.0000325 |
| Silicos-it solubility (mol/l) | 8.95E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.103 |
| Logd | 4.261 |
| Logp | 4.268 |
| F (20%) | 0.351 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.95% |
| Vdss | 0.412 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.431 |
| Cyp1a2-sub | 0.121 |
| Cyp2c19-inh | 0.232 |
| Cyp2c19-sub | 0.11 |
| Cl | 4.889 |
| T12 | 0.725 |
| H-ht | 0.566 |
| Dili | 0.939 |
| Roa | 0.129 |
| Fdamdd | 0.544 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.089 |
| Respiratory | 0.114 |
| Bcf | 1.781 |
| Igc50 | 4.866 |
| Lc50 | 5.197 |
| Lc50dm | 5.403 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.084 |
| Nr-ahr | 0.533 |
| Nr-aromatase | 0.839 |
| Nr-er | 0.828 |
| Nr-er-lbd | 0.091 |
| Nr-ppar-gamma | 0.072 |
| Sr-are | 0.777 |
| Sr-atad5 | 0.444 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.908 |
| Sr-p53 | 0.634 |
| Vol | 363.33 |
| Dense | 0.997 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.576 |
| Synth | 2.082 |
| Fsp3 | 0 |
| Mce-18 | 21 |
| Natural product-likeness | -0.714 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |