| General Information | |
|---|---|
| ZINC ID | ZINC000028706553 |
| Molecular Weight (Da) | 417 |
| SMILES | Cc1ccccc1-n1c2c(c(C)c1-c1ccc(F)cc1)C(=O)N(C1CCCCC1)CC2 |
| Molecular Formula | C27F1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.12 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 6.955 |
| Activity (Ki) in nM | 39.8107 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.41 |
| Xlogp3 | 6.15 |
| Wlogp | 6.27 |
| Mlogp | 5.11 |
| Silicos-it log p | 6.16 |
| Consensus log p | 5.62 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 0.00013 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 0.000143 |
| Ali solubility (mol/l) | 0.00000034 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.27 |
| Silicos-it solubility (mg/ml) | 0.00000224 |
| Silicos-it solubility (mol/l) | 5.38E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 1 |
| 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 | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.624 |
| Logd | 4.553 |
| Logp | 5.854 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.16% |
| Vdss | 0.832 |
| Fu | 0.97% |
| Cyp1a2-inh | 0.132 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.623 |
| Cl | 3.51 |
| T12 | 0.026 |
| H-ht | 0.894 |
| Dili | 0.843 |
| Roa | 0.864 |
| Fdamdd | 0.888 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.625 |
| Bcf | 2.371 |
| Igc50 | 5.043 |
| Lc50 | 5.762 |
| Lc50dm | 6.337 |
| Nr-ar | 0.628 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.247 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.278 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.688 |
| Sr-p53 | 0.063 |
| Vol | 445.889 |
| Dense | 0.933 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.497 |
| Synth | 2.478 |
| Fsp3 | 0.37 |
| Mce-18 | 65.676 |
| Natural product-likeness | -0.825 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |