| General Information | |
|---|---|
| ZINC ID | ZINC000036294636 |
| Molecular Weight (Da) | 339 |
| SMILES | CCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1 |
| Molecular Formula | C24N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.906 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.897 |
| Activity (Ki) in nM | 104.713 |
| Polar Surface Area (PSA) | 22 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.21254634 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.78 |
| Xlogp3 | 5.74 |
| Wlogp | 5.95 |
| Mlogp | 3.88 |
| Silicos-it log p | 5.77 |
| Consensus log p | 5.02 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.000504 |
| Esol solubility (mol/l) | 0.00000148 |
| Esol class | Moderately |
| Ali log s | -5.97 |
| Ali solubility (mg/ml) | 0.000364 |
| Ali solubility (mol/l) | 0.00000107 |
| Ali class | Moderately |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 0.00000084 |
| Silicos-it solubility (mol/l) | 2.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.637 |
| Logd | 4.73 |
| Logp | 5.97 |
| F (20%) | 0.853 |
| F (30%) | 0.828 |
| Mdck | 1.21E-05 |
| Ppb | 0.9969 |
| Vdss | 0.887 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.878 |
| Cyp1a2-sub | 0.202 |
| Cyp2c19-inh | 0.688 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.255 |
| T12 | 0.05 |
| H-ht | 0.053 |
| Dili | 0.941 |
| Roa | 0.256 |
| Fdamdd | 0.422 |
| Skinsen | 0.236 |
| Ec | 0.003 |
| Ei | 0.818 |
| Respiratory | 0.176 |
| Bcf | 2.676 |
| Igc50 | 5.232 |
| Lc50 | 6.137 |
| Lc50dm | 6.237 |
| Nr-ar | 0.123 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.694 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.92 |
| Nr-er-lbd | 0.802 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.868 |
| Sr-atad5 | 0.309 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.813 |
| Sr-p53 | 0.254 |
| Vol | 380.22 |
| Dense | 0.892 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.412 |
| Synth | 2.094 |
| Fsp3 | 0.125 |
| Mce-18 | 20 |
| Natural product-likeness | -0.745 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |