| General Information | |
|---|---|
| ZINC ID | ZINC000095601110 |
| Molecular Weight (Da) | 312 |
| SMILES | CCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=O |
| Molecular Formula | C18N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.793 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 4.55 |
| Activity (Ki) in nM | 977.237 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 1.10727357 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.79 |
| Xlogp3 | 3.84 |
| Wlogp | 4.2 |
| Mlogp | 2.91 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.76 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 1.40E-02 |
| Esol solubility (mol/l) | 4.48E-05 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 5.70E-03 |
| Ali solubility (mol/l) | 1.83E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.24 |
| Silicos-it solubility (mg/ml) | 1.79E-04 |
| Silicos-it solubility (mol/l) | 5.74E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.437 |
| Logd | 4.087 |
| Logp | 4.478 |
| F (20%) | 0.015 |
| F (30%) | 0.13 |
| Mdck | 2.48E-05 |
| Ppb | 0.9837 |
| Vdss | 0.413 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.948 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.346 |
| Cl | 6.816 |
| T12 | 0.193 |
| H-ht | 0.368 |
| Dili | 0.88 |
| Roa | 0.045 |
| Fdamdd | 0.372 |
| Skinsen | 0.518 |
| Ec | 0.003 |
| Ei | 0.092 |
| Respiratory | 0.806 |
| Bcf | 1.468 |
| Igc50 | 4.312 |
| Lc50 | 4.941 |
| Lc50dm | 4.794 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.479 |
| Nr-aromatase | 0.107 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.125 |
| Sr-p53 | 0.093 |
| Vol | 324.124 |
| Dense | 0.963 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.708 |
| Fsp3 | 2.546 |
| Mce-18 | 0.333 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.834 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |