| General Information | |
|---|---|
| ZINC ID | ZINC000071316020 |
| Molecular Weight (Da) | 457 |
| SMILES | COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21 |
| Molecular Formula | C24F3N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.93 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 4.13 |
| Activity (Ki) in nM | 1.3183 |
| Polar Surface Area (PSA) | 87.28 |
| 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 | 0.943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.66 |
| Xlogp3 | 3.7 |
| Wlogp | 5.18 |
| Mlogp | 2.44 |
| Silicos-it log p | 4.93 |
| Consensus log p | 3.98 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00814 |
| Esol solubility (mol/l) | 0.0000178 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 0.00273 |
| Ali solubility (mol/l) | 0.00000598 |
| Ali class | Moderately |
| Silicos-it logsw | -7.4 |
| Silicos-it solubility (mg/ml) | 0.0000182 |
| Silicos-it solubility (mol/l) | 3.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.46 |
| 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 | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.164 |
| Logd | 3.565 |
| Logp | 3.769 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 95.60% |
| Vdss | 0.607 |
| Fu | 2.56% |
| Cyp1a2-inh | 0.744 |
| Cyp1a2-sub | 0.57 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.098 |
| Cl | 7.98 |
| T12 | 0.086 |
| H-ht | 0.866 |
| Dili | 0.062 |
| Roa | 0.163 |
| Fdamdd | 0.941 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.713 |
| Bcf | 0.9 |
| Igc50 | 3.543 |
| Lc50 | 4.878 |
| Lc50dm | 5.899 |
| Nr-ar | 0.306 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.826 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.531 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.142 |
| Sr-mmp | 0.548 |
| Sr-p53 | 0.927 |
| Vol | 440.633 |
| Dense | 1.038 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.56 |
| Synth | 2.734 |
| Fsp3 | 0.333 |
| Mce-18 | 59.062 |
| Natural product-likeness | -1.485 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |