| General Information | |
|---|---|
| ZINC ID | ZINC000058581024 |
| Molecular Weight (Da) | 466 |
| SMILES | COc1ccccc1-c1cccc(Cn2cnc3ccc(C(=O)NCc4cccc(F)c4)cc32)c1 |
| Molecular Formula | C29F1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.199 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 5.589 |
| Activity (Ki) in nM | 104.713 |
| 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 | 1.0148909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.9 |
| Xlogp3 | 5.5 |
| Wlogp | 6.1 |
| Mlogp | 4.37 |
| Silicos-it log p | 5.93 |
| Consensus log p | 5.16 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 0.000272 |
| Esol solubility (mol/l) | 0.00000058 |
| Esol class | Poorly sol |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 0.00017 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.71 |
| Silicos-it solubility (mg/ml) | 9.04E-09 |
| Silicos-it solubility (mol/l) | 1.94E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.494 |
| Logd | 4.166 |
| Logp | 4.987 |
| F (20%) | 0.707 |
| F (30%) | 0.256 |
| Mdck | - |
| Ppb | 100.16% |
| Vdss | 1.921 |
| Fu | 1.21% |
| Cyp1a2-inh | 0.702 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.061 |
| Cl | 6.647 |
| T12 | 0.156 |
| H-ht | 0.471 |
| Dili | 0.737 |
| Roa | 0.042 |
| Fdamdd | 0.882 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.061 |
| Bcf | 2.031 |
| Igc50 | 4.998 |
| Lc50 | 5.835 |
| Lc50dm | 6.609 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.591 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.099 |
| Sr-hse | 0.345 |
| Sr-mmp | 0.737 |
| Sr-p53 | 0.168 |
| Vol | 487.086 |
| Dense | 0.955 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.329 |
| Synth | 2.188 |
| Fsp3 | 0.103 |
| Mce-18 | 26 |
| Natural product-likeness | -1.576 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |