| General Information | |
|---|---|
| ZINC ID | ZINC000013680150 |
| Molecular Weight (Da) | 432 |
| SMILES | O=C1[C@@H](c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl3N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.286 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.737 |
| Activity (Ki) in nM | 1122.02 |
| 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 | 1.18540847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.79 |
| Xlogp3 | 6.02 |
| Wlogp | 5.28 |
| Mlogp | 5.19 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.99 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000112 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 0.0000964 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 0.00000259 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.025 |
| Logd | 4.604 |
| Logp | 5.663 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.14% |
| Vdss | 0.351 |
| Fu | 0.94% |
| Cyp1a2-inh | 0.636 |
| Cyp1a2-sub | 0.192 |
| Cyp2c19-inh | 0.535 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.102 |
| T12 | 0.417 |
| H-ht | 0.306 |
| Dili | 0.928 |
| Roa | 0.303 |
| Fdamdd | 0.889 |
| Skinsen | 0.091 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.082 |
| Bcf | 2.689 |
| Igc50 | 5.179 |
| Lc50 | 6.038 |
| Lc50dm | 6.573 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.61 |
| Nr-aromatase | 0.917 |
| Nr-er | 0.857 |
| Nr-er-lbd | 0.476 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.928 |
| Sr-atad5 | 0.327 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.891 |
| Vol | 393.752 |
| Dense | 1.092 |
| 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 | 0.435 |
| Synth | 2.211 |
| Fsp3 | 0 |
| Mce-18 | 23 |
| Natural product-likeness | -0.609 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |