| General Information | |
|---|---|
| ZINC ID | ZINC000197592186 |
| Molecular Weight (Da) | 441 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c12 |
| Molecular Formula | C25F1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.324 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 32 |
| LogP | 5.278 |
| Activity (Ki) in nM | 0.021 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00644671 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.53 |
| Xlogp3 | 5.35 |
| Wlogp | 4.65 |
| Mlogp | 3.49 |
| Silicos-it log p | 5.62 |
| Consensus log p | 4.73 |
| Esol log s | -5.59 |
| Esol solubility (mg/ml) | 1.14E-03 |
| Esol solubility (mol/l) | 2.60E-06 |
| Esol class | Moderately |
| Ali log s | -6.56 |
| Ali solubility (mg/ml) | 1.20E-04 |
| Ali solubility (mol/l) | 2.73E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 1.29E-06 |
| Silicos-it solubility (mol/l) | 2.92E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| 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 | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.194 |
| Logd | 4.014 |
| Logp | 4.623 |
| F (20%) | 0.004 |
| F (30%) | 0.009 |
| Mdck | 1.98E-05 |
| Ppb | 0.9826 |
| Vdss | 0.71 |
| Fu | 0.0086 |
| Cyp1a2-inh | 0.475 |
| Cyp1a2-sub | 0.814 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.38 |
| Cl | 6.027 |
| T12 | 0.081 |
| H-ht | 0.437 |
| Dili | 0.257 |
| Roa | 0.081 |
| Fdamdd | 0.86 |
| Skinsen | 0.15 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.078 |
| Bcf | 1.488 |
| Igc50 | 4.705 |
| Lc50 | 5.599 |
| Lc50dm | 6.623 |
| Nr-ar | 0.123 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.658 |
| Nr-aromatase | 0.333 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.611 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.342 |
| Sr-p53 | 0.11 |
| Vol | 454.781 |
| Dense | 0.968 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.479 |
| Fsp3 | 2.331 |
| Mce-18 | 0.36 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.613 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |