| General Information | |
|---|---|
| ZINC ID | ZINC000103243476 |
| Molecular Weight (Da) | 461 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C(F)(F)F)n(C3CCOCC3)c2n1 |
| Molecular Formula | C23F3N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.935 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 3.158 |
| Activity (Ki) in nM | 13.49 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.92661446 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.97 |
| Xlogp3 | 3.58 |
| Wlogp | 4.31 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.38 |
| Consensus log p | 3.58 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 4.37E-03 |
| Esol solubility (mol/l) | 9.49E-06 |
| Esol class | Moderately |
| Ali log s | -4.51 |
| Ali solubility (mg/ml) | 1.42E-02 |
| Ali solubility (mol/l) | 3.08E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 3.98E-04 |
| Silicos-it solubility (mol/l) | 8.65E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.579 |
| Logd | 3.356 |
| Logp | 3.475 |
| F (20%) | 0.009 |
| F (30%) | 0.14 |
| Mdck | 1.24E-05 |
| Ppb | 0.7585 |
| Vdss | 1.44 |
| Fu | 0.265 |
| Cyp1a2-inh | 0.305 |
| Cyp1a2-sub | 0.129 |
| Cyp2c19-inh | 0.354 |
| Cyp2c19-sub | 0.9 |
| Cl | 8.477 |
| T12 | 0.028 |
| H-ht | 0.945 |
| Dili | 0.69 |
| Roa | 0.891 |
| Fdamdd | 0.956 |
| Skinsen | 0.303 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.209 |
| Bcf | 1.249 |
| Igc50 | 2.498 |
| Lc50 | 4.009 |
| Lc50dm | 5.76 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.587 |
| Nr-aromatase | 0.108 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.056 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.808 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.264 |
| Sr-p53 | 0.827 |
| Vol | 438.1 |
| Dense | 1.05 |
| Flex | 28 |
| Nstereo | 0.143 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.591 |
| Fsp3 | 2.776 |
| Mce-18 | 0.522 |
| Natural product-likeness | 72.914 |
| Alarm nmr | -1.277 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |