| General Information | |
|---|---|
| ZINC ID | ZINC000144063465 |
| Molecular Weight (Da) | 368 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCN2c2ccc(C(F)(F)F)cn2)no1 |
| Molecular Formula | C17F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.604 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.621 |
| Activity (Ki) in nM | 0.676 |
| Polar Surface Area (PSA) | 71.26 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.76832962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.98 |
| Xlogp3 | 3.75 |
| Wlogp | 4.18 |
| Mlogp | 2.14 |
| Silicos-it log p | 2.95 |
| Consensus log p | 3.2 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 0.0146 |
| Esol solubility (mol/l) | 0.0000395 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 0.00424 |
| Ali solubility (mol/l) | 0.0000115 |
| Ali class | Moderately |
| Silicos-it logsw | -5.36 |
| Silicos-it solubility (mg/ml) | 0.00159 |
| Silicos-it solubility (mol/l) | 0.00000433 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.88 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.338 |
| Logd | 3.653 |
| Logp | 3.632 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 1.41E-05 |
| Ppb | 0.9573 |
| Vdss | 0.916 |
| Fu | 0.0304 |
| Cyp1a2-inh | 0.803 |
| Cyp1a2-sub | 0.93 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.653 |
| Cl | 2.409 |
| T12 | 0.183 |
| H-ht | 0.994 |
| Dili | 0.977 |
| Roa | 0.912 |
| Fdamdd | 0.915 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.973 |
| Bcf | 1.577 |
| Igc50 | 3.627 |
| Lc50 | 5.09 |
| Lc50dm | 5.724 |
| Nr-ar | 0.244 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.527 |
| Nr-aromatase | 0.751 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.136 |
| Sr-are | 0.646 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.072 |
| Sr-mmp | 0.3 |
| Sr-p53 | 0.595 |
| Vol | 340.87 |
| Dense | 1.08 |
| Flex | 0.294 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.884 |
| Synth | 3.889 |
| Fsp3 | 0.471 |
| Mce-18 | 71.28 |
| Natural product-likeness | -1.393 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |