| General Information | |
|---|---|
| ZINC ID | ZINC000299864933 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1[nH]ncc1C(C)(C)O2 |
| Molecular Formula | C21N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.663 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.767 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 72.05 |
| 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 | 0.79357856 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.19 |
| Xlogp3 | 4.57 |
| Wlogp | 4.35 |
| Mlogp | 1.9 |
| Silicos-it log p | 5.32 |
| Consensus log p | 3.87 |
| Esol log s | -4.68 |
| Esol solubility (mg/ml) | 7.53E-03 |
| Esol solubility (mol/l) | 2.11E-05 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 5.57E-04 |
| Ali solubility (mol/l) | 1.56E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.37 |
| Silicos-it solubility (mg/ml) | 1.53E-04 |
| Silicos-it solubility (mol/l) | 4.30E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 0.85 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.888 |
| Logd | 4.056 |
| Logp | 5.236 |
| F (20%) | 0.763 |
| F (30%) | 0.188 |
| Mdck | 1.84E-05 |
| Ppb | 0.9939 |
| Vdss | 2.866 |
| Fu | 0.0296 |
| Cyp1a2-inh | 0.884 |
| Cyp1a2-sub | 0.812 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.164 |
| Cl | 1.931 |
| T12 | 0.043 |
| H-ht | 0.777 |
| Dili | 0.918 |
| Roa | 0.943 |
| Fdamdd | 0.808 |
| Skinsen | 0.376 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.937 |
| Bcf | 1.057 |
| Igc50 | 5.011 |
| Lc50 | 5.074 |
| Lc50dm | 4.658 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.037 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.801 |
| Nr-ppar-gamma | 0.841 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.457 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.747 |
| Vol | 378.648 |
| Dense | 0.941 |
| Flex | 17 |
| Nstereo | 0.353 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 6 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.464 |
| Fsp3 | 3.426 |
| Mce-18 | 0.571 |
| Natural product-likeness | 45.333 |
| Alarm nmr | 0.453 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 6 |
| Gsk | Rejected |
| Goldentriangle | Rejected |