| General Information | |
|---|---|
| ZINC ID | ZINC000028645354 |
| Molecular Weight (Da) | 371 |
| SMILES | O=C(NCC1CC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C16Cl1F3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.98 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 4.186 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 66.91 |
| 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 | 0.94980424 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.31 |
| Ilogp | 2.94 |
| Xlogp3 | 3.65 |
| Wlogp | 5.12 |
| Mlogp | 2.77 |
| Silicos-it log p | 3.75 |
| Consensus log p | 3.65 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.73E-02 |
| Esol solubility (mol/l) | 4.66E-05 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 6.69E-03 |
| Ali solubility (mol/l) | 1.80E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 7.85E-05 |
| Silicos-it solubility (mol/l) | 2.12E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.63 |
| Logd | 3.925 |
| Logp | 4.059 |
| F (20%) | 0.001 |
| F (30%) | 0.014 |
| Mdck | 1.92E-05 |
| Ppb | 0.9779 |
| Vdss | 1.116 |
| Fu | 0.0181 |
| Cyp1a2-inh | 0.529 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.278 |
| T12 | 0.279 |
| H-ht | 0.987 |
| Dili | 0.677 |
| Roa | 0.885 |
| Fdamdd | 0.944 |
| Skinsen | 0.45 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.928 |
| Bcf | 1.435 |
| Igc50 | 3.778 |
| Lc50 | 5.036 |
| Lc50dm | 6.342 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.173 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.258 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.283 |
| Sr-mmp | 0.598 |
| Sr-p53 | 0.457 |
| Vol | 327.359 |
| Dense | 1.131 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.865 |
| Fsp3 | 2.942 |
| Mce-18 | 0.312 |
| Natural product-likeness | 43.429 |
| Alarm nmr | -1.498 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |