| General Information | |
|---|---|
| ZINC ID | ZINC000040977303 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1 |
| Molecular Formula | C17Cl1F4N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.86 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.48 |
| Activity (Ki) in nM | 2818.38 |
| Polar Surface Area (PSA) | 80.91 |
| 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 | 1.02 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.18 |
| Ilogp | 2.92 |
| Xlogp3 | 3.48 |
| Wlogp | 5.9 |
| Mlogp | 2.52 |
| Silicos-it log p | 4.79 |
| Consensus log p | 3.92 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 0.0106 |
| Esol solubility (mol/l) | 0.0000256 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00571 |
| Ali solubility (mol/l) | 0.0000138 |
| Ali class | Moderately |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.00000388 |
| Silicos-it solubility (mol/l) | 9.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.36 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.652 |
| Logd | 3.466 |
| Logp | 3.574 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.17% |
| Vdss | 2.486 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.94 |
| Cyp1a2-sub | 0.775 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.065 |
| Cl | 1.963 |
| T12 | 0.053 |
| H-ht | 0.965 |
| Dili | 0.983 |
| Roa | 0.905 |
| Fdamdd | 0.449 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.973 |
| Bcf | 1.855 |
| Igc50 | 3.178 |
| Lc50 | 3.892 |
| Lc50dm | 5.756 |
| Nr-ar | 0.571 |
| Nr-ar-lbd | 0.457 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.36 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.852 |
| Sr-atad5 | 0.07 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.313 |
| Sr-p53 | 0.696 |
| Vol | 354.24 |
| Dense | 1.169 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.621 |
| Synth | 2.371 |
| Fsp3 | 0.176 |
| Mce-18 | 20 |
| Natural product-likeness | -2.602 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |