| General Information | |
|---|---|
| ZINC ID | ZINC000299827173 |
| Molecular Weight (Da) | 460 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1 |
| Molecular Formula | C25F3N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.998 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 32 |
| LogP | 7.689 |
| Activity (Ki) in nM | 28.184 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.87023437 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.77 |
| Xlogp3 | 8.43 |
| Wlogp | 8.3 |
| Mlogp | 4.62 |
| Silicos-it log p | 7.71 |
| Consensus log p | 6.77 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.0000514 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -9.53 |
| Ali solubility (mg/ml) | 0.00000013 |
| Ali solubility (mol/l) | 2.96E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.79 |
| Silicos-it solubility (mg/ml) | 0.00000075 |
| Silicos-it solubility (mol/l) | 1.63E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.12 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.12 |
| Logd | 4.719 |
| Logp | 7.44 |
| F (20%) | 1 |
| F (30%) | 0.988 |
| Mdck | 7.32E-06 |
| Ppb | 0.995 |
| Vdss | 2.223 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.145 |
| Cyp1a2-sub | 0.634 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.273 |
| Cl | 8.132 |
| T12 | 0.079 |
| H-ht | 0.329 |
| Dili | 0.045 |
| Roa | 0.078 |
| Fdamdd | 0.752 |
| Skinsen | 0.928 |
| Ec | 0.004 |
| Ei | 0.036 |
| Respiratory | 0.916 |
| Bcf | 1.18 |
| Igc50 | 5.413 |
| Lc50 | 5.632 |
| Lc50dm | 6.285 |
| Nr-ar | 0.127 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.112 |
| Nr-aromatase | 0.364 |
| Nr-er | 0.5 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.825 |
| Sr-are | 0.546 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.588 |
| Sr-mmp | 0.951 |
| Sr-p53 | 0.194 |
| Vol | 477.424 |
| Dense | 0.962 |
| Flex | 2.571 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.261 |
| Synth | 2.573 |
| Fsp3 | 0.72 |
| Mce-18 | 13 |
| Natural product-likeness | -0.291 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |