| General Information | |
|---|---|
| ZINC ID | ZINC000013676003 |
| Molecular Weight (Da) | 404 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C25N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.335 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 29 |
| LogP | 7.17 |
| Activity (Ki) in nM | 12.882 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.073 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.95 |
| Xlogp3 | 7.54 |
| Wlogp | 6.23 |
| Mlogp | 3.92 |
| Silicos-it log p | 7.06 |
| Consensus log p | 5.94 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 0.000353 |
| Esol solubility (mol/l) | 0.00000087 |
| Esol class | Poorly sol |
| Ali log s | -8.61 |
| Ali solubility (mg/ml) | 0.000001 |
| Ali solubility (mol/l) | 2.48E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 0.00000296 |
| Silicos-it solubility (mol/l) | 7.33E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.41 |
| Lipinski number of violations | 0 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.143 |
| Logd | 4.558 |
| Logp | 7.085 |
| F (20%) | 0.993 |
| F (30%) | 1 |
| Mdck | 2.03E-05 |
| Ppb | 0.9821 |
| Vdss | 1.049 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.286 |
| Cyp1a2-sub | 0.272 |
| Cyp2c19-inh | 0.797 |
| Cyp2c19-sub | 0.076 |
| Cl | 7.521 |
| T12 | 0.347 |
| H-ht | 0.259 |
| Dili | 0.046 |
| Roa | 0.121 |
| Fdamdd | 0.641 |
| Skinsen | 0.952 |
| Ec | 0.003 |
| Ei | 0.064 |
| Respiratory | 0.204 |
| Bcf | 1.029 |
| Igc50 | 5.332 |
| Lc50 | 4.344 |
| Lc50dm | 5.367 |
| Nr-ar | 0.121 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.544 |
| Nr-aromatase | 0.234 |
| Nr-er | 0.697 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.924 |
| Sr-are | 0.696 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.669 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.267 |
| Vol | 450.665 |
| Dense | 0.895 |
| Flex | 1.8 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.3 |
| Synth | 2.21 |
| Fsp3 | 0.72 |
| Mce-18 | 23.535 |
| Natural product-likeness | -0.099 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |