| General Information | |
|---|---|
| ZINC ID | ZINC000058576072 |
| Molecular Weight (Da) | 432 |
| SMILES | COc1cc(F)ccc1-c1cccc(Cn2cnc3ccc(NC(=O)C(C)(C)C)cc32)c1 |
| Molecular Formula | C26F1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.894 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5.464 |
| Activity (Ki) in nM | 269.154 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 1.02255511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.52 |
| Xlogp3 | 5.31 |
| Wlogp | 6.11 |
| Mlogp | 3.99 |
| Silicos-it log p | 5.36 |
| Consensus log p | 4.86 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 0.000563 |
| Esol solubility (mol/l) | 0.00000131 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000248 |
| Ali solubility (mol/l) | 0.00000057 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.04 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 9.23E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.063 |
| Logd | 4.071 |
| Logp | 5.164 |
| F (20%) | 0.015 |
| F (30%) | 0.764 |
| Mdck | - |
| Ppb | 97.95% |
| Vdss | 1.765 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.558 |
| Cyp1a2-sub | 0.772 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.067 |
| Cl | 6.095 |
| T12 | 0.113 |
| H-ht | 0.555 |
| Dili | 0.862 |
| Roa | 0.074 |
| Fdamdd | 0.945 |
| Skinsen | 0.561 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.878 |
| Bcf | 2.175 |
| Igc50 | 4.682 |
| Lc50 | 5.95 |
| Lc50dm | 6.674 |
| Nr-ar | 0.213 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.41 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.446 |
| Sr-are | 0.819 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.499 |
| Sr-mmp | 0.871 |
| Sr-p53 | 0.686 |
| Vol | 451.663 |
| Dense | 0.955 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.429 |
| Synth | 2.326 |
| Fsp3 | 0.231 |
| Mce-18 | 25 |
| Natural product-likeness | -1.581 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |