| General Information | |
|---|---|
| ZINC ID | ZINC000013676020 |
| Molecular Weight (Da) | 333 |
| SMILES | O=C(CCCCCCCCCCOc1cccc(O)c1)NC1CC1 |
| Molecular Formula | C20N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.89 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 24 |
| LogP | 4.858 |
| Activity (Ki) in nM | 5370.318 |
| 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 | 1.07303178 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.82 |
| Xlogp3 | 5.12 |
| Wlogp | 4.5 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.23 |
| Esol log s | -4.39 |
| Esol solubility (mg/ml) | 1.35E-02 |
| Esol solubility (mol/l) | 4.04E-05 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 2.69E-04 |
| Ali solubility (mol/l) | 8.05E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.18 |
| Silicos-it solubility (mg/ml) | 2.19E-04 |
| Silicos-it solubility (mol/l) | 6.58E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| 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 | 2 |
| Synthetic accessibility | 2.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.79 |
| Logd | 3.906 |
| Logp | 4.656 |
| F (20%) | 0.997 |
| F (30%) | 0.998 |
| Mdck | 2.88E-05 |
| Ppb | 0.9672 |
| Vdss | 0.608 |
| Fu | 0.0235 |
| Cyp1a2-inh | 0.768 |
| Cyp1a2-sub | 0.365 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.118 |
| Cl | 9.109 |
| T12 | 0.646 |
| H-ht | 0.173 |
| Dili | 0.04 |
| Roa | 0.218 |
| Fdamdd | 0.117 |
| Skinsen | 0.939 |
| Ec | 0.004 |
| Ei | 0.13 |
| Respiratory | 0.135 |
| Bcf | 0.565 |
| Igc50 | 4.886 |
| Lc50 | 4.919 |
| Lc50dm | 5.062 |
| Nr-ar | 0.465 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.173 |
| Nr-er | 0.752 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.71 |
| Sr-are | 0.533 |
| Sr-atad5 | 0.132 |
| Sr-hse | 0.611 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.528 |
| Vol | 364.185 |
| Dense | 0.915 |
| Flex | 10 |
| Nstereo | 1.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.52 |
| Fsp3 | 1.966 |
| Mce-18 | 0.65 |
| Natural product-likeness | 21.818 |
| Alarm nmr | -0.468 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |