| General Information | |
|---|---|
| ZINC ID | ZINC000299838813 |
| Molecular Weight (Da) | 367 |
| SMILES | CN(C)c1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C20Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.207 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.632 |
| Activity (Ki) in nM | 27.5423 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 0.976 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.37 |
| Xlogp3 | 4.16 |
| Wlogp | 4.73 |
| Mlogp | 3.52 |
| Silicos-it log p | 3.14 |
| Consensus log p | 3.78 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00516 |
| Esol solubility (mol/l) | 0.0000141 |
| Esol class | Moderately |
| Ali log s | -5.07 |
| Ali solubility (mg/ml) | 0.00312 |
| Ali solubility (mol/l) | 0.0000085 |
| Ali class | Moderately |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.000006 |
| Silicos-it solubility (mol/l) | 1.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.764 |
| Logd | 4.088 |
| Logp | 5.284 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.38% |
| Vdss | 0.546 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.921 |
| Cyp1a2-sub | 0.823 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.107 |
| Cl | 6.436 |
| T12 | 0.175 |
| H-ht | 0.123 |
| Dili | 0.95 |
| Roa | 0.162 |
| Fdamdd | 0.505 |
| Skinsen | 0.439 |
| Ec | 0.003 |
| Ei | 0.095 |
| Respiratory | 0.953 |
| Bcf | 2.461 |
| Igc50 | 4.758 |
| Lc50 | 5.625 |
| Lc50dm | 7.345 |
| Nr-ar | 0.475 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.967 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.862 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.203 |
| Sr-are | 0.839 |
| Sr-atad5 | 0.866 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.948 |
| Sr-p53 | 0.85 |
| Vol | 370.431 |
| Dense | 0.988 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.674 |
| Synth | 1.98 |
| Fsp3 | 0.1 |
| Mce-18 | 17 |
| Natural product-likeness | -1.741 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |