| General Information | |
|---|---|
| ZINC ID | ZINC000299858908 |
| Molecular Weight (Da) | 396 |
| SMILES | CCc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C19Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.965 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 6.085 |
| Activity (Ki) in nM | 2187.76 |
| Polar Surface Area (PSA) | 44.89 |
| 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 | 0.915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.31 |
| Xlogp3 | 6.3 |
| Wlogp | 5.66 |
| Mlogp | 4.54 |
| Silicos-it log p | 6.72 |
| Consensus log p | 5.31 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000194 |
| Esol solubility (mol/l) | 0.00000048 |
| Esol class | Poorly sol |
| Ali log s | -7.03 |
| Ali solubility (mg/ml) | 0.0000368 |
| Ali solubility (mol/l) | 0.00000009 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.18 |
| Silicos-it solubility (mg/ml) | 0.00000026 |
| Silicos-it solubility (mol/l) | 6.67E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.35 |
| Logd | 4.357 |
| Logp | 6.159 |
| F (20%) | 0.004 |
| F (30%) | 0.962 |
| Mdck | - |
| Ppb | 100.11% |
| Vdss | 1.535 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.673 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.072 |
| Cl | 5.036 |
| T12 | 0.075 |
| H-ht | 0.27 |
| Dili | 0.441 |
| Roa | 0.287 |
| Fdamdd | 0.949 |
| Skinsen | 0.362 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.2 |
| Bcf | 2.306 |
| Igc50 | 4.924 |
| Lc50 | 5.807 |
| Lc50dm | 5.944 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.949 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.137 |
| Sr-are | 0.675 |
| Sr-atad5 | 0.178 |
| Sr-hse | 0.711 |
| Sr-mmp | 0.863 |
| Sr-p53 | 0.736 |
| Vol | 366.836 |
| Dense | 1.074 |
| Flex | 0.353 |
| 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 | 0.575 |
| Synth | 2.196 |
| Fsp3 | 0.211 |
| Mce-18 | 18 |
| Natural product-likeness | -1.087 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |