| General Information | |
|---|---|
| ZINC ID | ZINC000068267214 |
| Molecular Weight (Da) | 475 |
| SMILES | COc1ccc(OC(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21 |
| Molecular Formula | C24F3N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.332 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 5.679 |
| Activity (Ki) in nM | 0.3981 |
| Polar Surface Area (PSA) | 96.51 |
| 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 | 0.659 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.8 |
| Xlogp3 | 4.58 |
| Wlogp | 5.48 |
| Mlogp | 1.64 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.98 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 0.00217 |
| Esol solubility (mol/l) | 0.00000457 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000222 |
| Ali solubility (mol/l) | 0.00000046 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 0.0000354 |
| Silicos-it solubility (mol/l) | 7.45E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.444 |
| Logd | 3.83 |
| Logp | 4.65 |
| F (20%) | 0.006 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.27% |
| Vdss | 0.809 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.512 |
| Cyp1a2-sub | 0.747 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.112 |
| Cl | 8.275 |
| T12 | 0.143 |
| H-ht | 0.975 |
| Dili | 0.666 |
| Roa | 0.096 |
| Fdamdd | 0.966 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.756 |
| Bcf | 1.029 |
| Igc50 | 3.676 |
| Lc50 | 5.146 |
| Lc50dm | 6.041 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.141 |
| Sr-are | 0.395 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.101 |
| Sr-mmp | 0.476 |
| Sr-p53 | 0.906 |
| Vol | 457.98 |
| Dense | 1.038 |
| Flex | 0.556 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.509 |
| Synth | 2.747 |
| Fsp3 | 0.333 |
| Mce-18 | 24 |
| Natural product-likeness | -1.338 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |