| General Information | |
|---|---|
| ZINC ID | ZINC000299861443 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NC(C)C)c(=O)oc12 |
| Molecular Formula | C18N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.163 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 3.242 |
| Activity (Ki) in nM | 162.181 |
| Polar Surface Area (PSA) | 77.77 |
| 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 | 0.90876334 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.05 |
| Xlogp3 | 3.94 |
| Wlogp | 3.12 |
| Mlogp | 1.8 |
| Silicos-it log p | 3.84 |
| Consensus log p | 3.15 |
| Esol log s | -4.17 |
| Esol solubility (mg/ml) | 2.26E-02 |
| Esol solubility (mol/l) | 6.77E-05 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 1.78E-03 |
| Ali solubility (mol/l) | 5.33E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 4.44E-04 |
| Silicos-it solubility (mol/l) | 1.33E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.217 |
| Logd | 2.997 |
| Logp | 2.778 |
| F (20%) | 0.003 |
| F (30%) | 0.016 |
| Mdck | 1.86E-05 |
| Ppb | 0.9256 |
| Vdss | 0.794 |
| Fu | 0.0582 |
| Cyp1a2-inh | 0.766 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.503 |
| Cyp2c19-sub | 0.795 |
| Cl | 4.512 |
| T12 | 0.271 |
| H-ht | 0.878 |
| Dili | 0.939 |
| Roa | 0.042 |
| Fdamdd | 0.04 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.025 |
| Bcf | 1.235 |
| Igc50 | 2.942 |
| Lc50 | 3.961 |
| Lc50dm | 4.552 |
| Nr-ar | 0.511 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.875 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.335 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.189 |
| Sr-p53 | 0.308 |
| Vol | 341.9 |
| Dense | 0.974 |
| Flex | 13 |
| Nstereo | 0.615 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.622 |
| Fsp3 | 2.229 |
| Mce-18 | 0.444 |
| Natural product-likeness | 14 |
| Alarm nmr | -0.44 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |