| General Information | |
|---|---|
| ZINC ID | ZINC000071863693 |
| Molecular Weight (Da) | 353 |
| SMILES | CCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(F)cc12 |
| Molecular Formula | C21F1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.196 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.459 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 48.13 |
| 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 | 0.93426805 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.98 |
| Xlogp3 | 4.64 |
| Wlogp | 4.33 |
| Mlogp | 3.31 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.03 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00425 |
| Esol solubility (mol/l) | 0.000012 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 0.00148 |
| Ali solubility (mol/l) | 0.0000042 |
| Ali class | Moderately |
| Silicos-it logsw | -7.75 |
| Silicos-it solubility (mg/ml) | 0.00000627 |
| Silicos-it solubility (mol/l) | 1.77E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.234 |
| Logd | 4.124 |
| Logp | 4.754 |
| F (20%) | 0.002 |
| F (30%) | 0.052 |
| Mdck | - |
| Ppb | 96.03% |
| Vdss | 1.701 |
| Fu | 1.39% |
| Cyp1a2-inh | 0.975 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.956 |
| Cyp2c19-sub | 0.143 |
| Cl | 6.91 |
| T12 | 0.137 |
| H-ht | 0.797 |
| Dili | 0.113 |
| Roa | 0.628 |
| Fdamdd | 0.931 |
| Skinsen | 0.547 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.982 |
| Bcf | 0.988 |
| Igc50 | 4.109 |
| Lc50 | 4.817 |
| Lc50dm | 6.326 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.228 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.375 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.171 |
| Sr-hse | 0.428 |
| Sr-mmp | 0.672 |
| Sr-p53 | 0.719 |
| Vol | 372.859 |
| Dense | 0.947 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.706 |
| Synth | 2.221 |
| Fsp3 | 0.286 |
| Mce-18 | 18 |
| Natural product-likeness | -1.226 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |