| General Information | |
|---|---|
| ZINC ID | ZINC000299834552 |
| Molecular Weight (Da) | 446 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCC(F)(F)F)c1 |
| Molecular Formula | C24F3N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.575 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 31 |
| LogP | 7.687 |
| Activity (Ki) in nM | 95.499 |
| 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 | 0.80930358 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.14 |
| Xlogp3 | 8.1 |
| Wlogp | 7.95 |
| Mlogp | 4.42 |
| Silicos-it log p | 7.61 |
| Consensus log p | 6.44 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000113 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -9.19 |
| Ali solubility (mg/ml) | 0.00000029 |
| Ali solubility (mol/l) | 6.51E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.79 |
| Silicos-it solubility (mg/ml) | 0.00000072 |
| Silicos-it solubility (mol/l) | 1.63E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.287 |
| Logd | 4.453 |
| Logp | 7.141 |
| F (20%) | 1 |
| F (30%) | 0.993 |
| Mdck | 1.20E-05 |
| Ppb | 0.9901 |
| Vdss | 1.631 |
| Fu | 0.0065 |
| Cyp1a2-inh | 0.216 |
| Cyp1a2-sub | 0.446 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.103 |
| Cl | 8.691 |
| T12 | 0.166 |
| H-ht | 0.37 |
| Dili | 0.066 |
| Roa | 0.072 |
| Fdamdd | 0.783 |
| Skinsen | 0.939 |
| Ec | 0.004 |
| Ei | 0.03 |
| Respiratory | 0.882 |
| Bcf | 1.203 |
| Igc50 | 5.433 |
| Lc50 | 5.364 |
| Lc50dm | 6.119 |
| Nr-ar | 0.176 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.687 |
| Nr-aromatase | 0.144 |
| Nr-er | 0.48 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.929 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.348 |
| Vol | 460.128 |
| Dense | 0.968 |
| Flex | 2.714 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.263 |
| Synth | 2.368 |
| Fsp3 | 0.708 |
| Mce-18 | 10 |
| Natural product-likeness | -0.271 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |