| General Information | |
|---|---|
| ZINC ID | ZINC000103252261 |
| Molecular Weight (Da) | 461 |
| SMILES | O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCO |
| Molecular Formula | C25Cl1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.433 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 4.124 |
| Activity (Ki) in nM | 1000 |
| Polar Surface Area (PSA) | 93.18 |
| 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 | 0.94670379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.62 |
| Xlogp3 | 4.2 |
| Wlogp | 4.87 |
| Mlogp | 2.95 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.06 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 2.04E-03 |
| Esol solubility (mol/l) | 4.43E-06 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 6.27E-04 |
| Ali solubility (mol/l) | 1.36E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.16 |
| Silicos-it solubility (mg/ml) | 3.18E-07 |
| Silicos-it solubility (mol/l) | 6.90E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.426 |
| Logd | 3.915 |
| Logp | 4.852 |
| F (20%) | 0.009 |
| F (30%) | 0.968 |
| Mdck | 9.46E-06 |
| Ppb | 0.9895 |
| Vdss | 1.413 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.956 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.281 |
| T12 | 0.194 |
| H-ht | 0.96 |
| Dili | 0.981 |
| Roa | 0.442 |
| Fdamdd | 0.904 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.942 |
| Bcf | 1.563 |
| Igc50 | 4.436 |
| Lc50 | 5.262 |
| Lc50dm | 4.803 |
| Nr-ar | 0.55 |
| Nr-ar-lbd | 0.368 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.212 |
| Nr-er | 0.763 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.114 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.465 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.866 |
| Sr-p53 | 0.885 |
| Vol | 452.105 |
| Dense | 1.018 |
| Flex | 27 |
| Nstereo | 0.296 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.354 |
| Fsp3 | 2.282 |
| Mce-18 | 0.16 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.859 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |