| General Information | |
|---|---|
| ZINC ID | ZINC000043021182 |
| Molecular Weight (Da) | 343 |
| SMILES | CCCn1cc(C(=O)c2cccc3ccc(OC)cc23)c2ccccc21 |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.683 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.271 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 1.0758804 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.59 |
| Xlogp3 | 5.39 |
| Wlogp | 5.44 |
| Mlogp | 3.36 |
| Silicos-it log p | 5.26 |
| Consensus log p | 4.61 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.000912 |
| Esol solubility (mol/l) | 0.00000266 |
| Esol class | Moderately |
| Ali log s | -5.8 |
| Ali solubility (mg/ml) | 0.000544 |
| Ali solubility (mol/l) | 0.00000158 |
| Ali class | Moderately |
| Silicos-it logsw | -7.89 |
| Silicos-it solubility (mg/ml) | 0.00000444 |
| Silicos-it solubility (mol/l) | 1.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| 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 | 1 |
| Synthetic accessibility | 2.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.13 |
| Logd | 4.386 |
| Logp | 5.602 |
| F (20%) | 0.453 |
| F (30%) | 0.98 |
| Mdck | - |
| Ppb | 99.04% |
| Vdss | 1.004 |
| Fu | 0.59% |
| Cyp1a2-inh | 0.83 |
| Cyp1a2-sub | 0.727 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.066 |
| Cl | 6.834 |
| T12 | 0.023 |
| H-ht | 0.165 |
| Dili | 0.935 |
| Roa | 0.106 |
| Fdamdd | 0.821 |
| Skinsen | 0.198 |
| Ec | 0.003 |
| Ei | 0.925 |
| Respiratory | 0.253 |
| Bcf | 2.217 |
| Igc50 | 5.206 |
| Lc50 | 6.262 |
| Lc50dm | 6.755 |
| Nr-ar | 0.323 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.79 |
| Nr-aromatase | 0.858 |
| Nr-er | 0.806 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.797 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.812 |
| Sr-p53 | 0.632 |
| Vol | 374.351 |
| Dense | 0.917 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.452 |
| Synth | 2.05 |
| Fsp3 | 0.174 |
| Mce-18 | 21 |
| Natural product-likeness | -0.901 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |