| General Information | |
|---|---|
| ZINC ID | ZINC000035816231 |
| Molecular Weight (Da) | 393 |
| SMILES | O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1 |
| Molecular Formula | C22Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.747 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 6.093 |
| Activity (Ki) in nM | 32.3594 |
| 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 | 0.897 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.51 |
| Xlogp3 | 4.65 |
| Wlogp | 4.88 |
| Mlogp | 3.95 |
| Silicos-it log p | 3.79 |
| Consensus log p | 4.16 |
| Esol log s | -5.29 |
| Esol solubility (mg/ml) | 0.00204 |
| Esol solubility (mol/l) | 0.00000519 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.00104 |
| Ali solubility (mol/l) | 0.00000264 |
| Ali class | Moderately |
| Silicos-it logsw | -8.1 |
| Silicos-it solubility (mg/ml) | 0.00000312 |
| Silicos-it solubility (mol/l) | 7.94E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.238 |
| Logd | 4.384 |
| Logp | 6.094 |
| F (20%) | 0.119 |
| F (30%) | 0.412 |
| Mdck | - |
| Ppb | 99.14% |
| Vdss | 0.768 |
| Fu | 0.91% |
| Cyp1a2-inh | 0.751 |
| Cyp1a2-sub | 0.266 |
| Cyp2c19-inh | 0.777 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.989 |
| T12 | 0.119 |
| H-ht | 0.231 |
| Dili | 0.923 |
| Roa | 0.34 |
| Fdamdd | 0.343 |
| Skinsen | 0.718 |
| Ec | 0.003 |
| Ei | 0.078 |
| Respiratory | 0.897 |
| Bcf | 2.66 |
| Igc50 | 5.016 |
| Lc50 | 5.694 |
| Lc50dm | 7.007 |
| Nr-ar | 0.335 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.958 |
| Nr-aromatase | 0.092 |
| Nr-er | 0.756 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.272 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.834 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.786 |
| Vol | 396.466 |
| Dense | 0.989 |
| Flex | 0.25 |
| 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 | 0.603 |
| Synth | 1.957 |
| Fsp3 | 0.182 |
| Mce-18 | 46.154 |
| Natural product-likeness | -1.92 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |