| General Information | |
|---|---|
| ZINC ID | ZINC000299838322 |
| Molecular Weight (Da) | 388 |
| SMILES | COc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1 |
| Molecular Formula | C23N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.406 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.413 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 66.49 |
| 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 | 0.80890846 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.29 |
| Xlogp3 | 3.99 |
| Wlogp | 4.24 |
| Mlogp | 3.14 |
| Silicos-it log p | 3.2 |
| Consensus log p | 3.57 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 0.00676 |
| Esol solubility (mol/l) | 0.0000174 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00317 |
| Ali solubility (mol/l) | 0.00000817 |
| Ali class | Moderately |
| Silicos-it logsw | -7.62 |
| Silicos-it solubility (mg/ml) | 0.0000094 |
| Silicos-it solubility (mol/l) | 2.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.046 |
| Logd | 4.17 |
| Logp | 5.423 |
| F (20%) | 0.023 |
| F (30%) | 0.972 |
| Mdck | - |
| Ppb | 98.70% |
| Vdss | 0.531 |
| Fu | 1.07% |
| Cyp1a2-inh | 0.573 |
| Cyp1a2-sub | 0.857 |
| Cyp2c19-inh | 0.699 |
| Cyp2c19-sub | 0.063 |
| Cl | 6.411 |
| T12 | 0.138 |
| H-ht | 0.3 |
| Dili | 0.918 |
| Roa | 0.212 |
| Fdamdd | 0.472 |
| Skinsen | 0.785 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.941 |
| Bcf | 2.315 |
| Igc50 | 4.932 |
| Lc50 | 5.61 |
| Lc50dm | 7.281 |
| Nr-ar | 0.568 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.078 |
| Nr-er | 0.803 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.163 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.89 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.702 |
| Vol | 407.341 |
| Dense | 0.953 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.645 |
| Synth | 1.96 |
| Fsp3 | 0.217 |
| Mce-18 | 45.714 |
| Natural product-likeness | -1.671 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |