| General Information | |
|---|---|
| ZINC ID | ZINC000299840818 |
| Molecular Weight (Da) | 373 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCF)c2=O)CC1 |
| Molecular Formula | C21F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.028 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 4.334 |
| Activity (Ki) in nM | 0.562 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0.996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.3 |
| Xlogp3 | 3.75 |
| Wlogp | 4.27 |
| Mlogp | 3.55 |
| Silicos-it log p | 4.16 |
| Consensus log p | 3.8 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0203 |
| Esol solubility (mol/l) | 0.0000544 |
| Esol class | Moderately |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00611 |
| Ali solubility (mol/l) | 0.0000164 |
| Ali class | Moderately |
| Silicos-it logsw | -6.25 |
| Silicos-it solubility (mg/ml) | 0.00021 |
| Silicos-it solubility (mol/l) | 0.00000056 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.354 |
| Logd | 3.525 |
| Logp | 4.001 |
| F (20%) | 0.028 |
| F (30%) | 0.053 |
| Mdck | 2.96E-05 |
| Ppb | 0.9178 |
| Vdss | 1.878 |
| Fu | 0.0402 |
| Cyp1a2-inh | 0.366 |
| Cyp1a2-sub | 0.163 |
| Cyp2c19-inh | 0.678 |
| Cyp2c19-sub | 0.193 |
| Cl | 5.091 |
| T12 | 0.061 |
| H-ht | 0.942 |
| Dili | 0.625 |
| Roa | 0.84 |
| Fdamdd | 0.608 |
| Skinsen | 0.214 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.888 |
| Bcf | 0.985 |
| Igc50 | 4.176 |
| Lc50 | 4.958 |
| Lc50dm | 5.101 |
| Nr-ar | 0.152 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.225 |
| Nr-aromatase | 0.704 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.467 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.415 |
| Sr-mmp | 0.517 |
| Sr-p53 | 0.687 |
| Vol | 386.922 |
| Dense | 0.965 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.75 |
| Synth | 2.486 |
| Fsp3 | 0.571 |
| Mce-18 | 40.182 |
| Natural product-likeness | -1.29 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |