| General Information | |
|---|---|
| ZINC ID | ZINC000299838546 |
| Molecular Weight (Da) | 381 |
| SMILES | CCCNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C21Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.244 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.151 |
| Activity (Ki) in nM | 309.03 |
| Polar Surface Area (PSA) | 66.05 |
| 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 | 0.99459105 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.19 |
| Xlogp3 | 4.92 |
| Wlogp | 5.3 |
| Mlogp | 3.74 |
| Silicos-it log p | 3.98 |
| Consensus log p | 4.22 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00206 |
| Esol solubility (mol/l) | 0.00000542 |
| Esol class | Moderately |
| Ali log s | -6.04 |
| Ali solubility (mg/ml) | 0.000344 |
| Ali solubility (mol/l) | 0.0000009 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.91 |
| Silicos-it solubility (mg/ml) | 0.00000046 |
| Silicos-it solubility (mol/l) | 1.22E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 3 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.494 |
| Logd | 4.651 |
| Logp | 5.57 |
| F (20%) | 0.009 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 97.57% |
| Vdss | 0.845 |
| Fu | 1.56% |
| Cyp1a2-inh | 0.865 |
| Cyp1a2-sub | 0.778 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.537 |
| T12 | 0.143 |
| H-ht | 0.501 |
| Dili | 0.947 |
| Roa | 0.697 |
| Fdamdd | 0.896 |
| Skinsen | 0.441 |
| Ec | 0.003 |
| Ei | 0.061 |
| Respiratory | 0.972 |
| Bcf | 1.442 |
| Igc50 | 4.797 |
| Lc50 | 5.461 |
| Lc50dm | 6.479 |
| Nr-ar | 0.398 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.031 |
| Nr-er | 0.84 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.683 |
| Sr-atad5 | 0.856 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.71 |
| Vol | 387.727 |
| Dense | 0.98 |
| Flex | 0.35 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.553 |
| Synth | 2.544 |
| Fsp3 | 0.143 |
| Mce-18 | 16 |
| Natural product-likeness | -1.406 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |