| General Information | |
|---|---|
| ZINC ID | ZINC000072119779 |
| Molecular Weight (Da) | 356 |
| SMILES | CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C24N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.102 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.58 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 1.11 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.89 |
| Xlogp3 | 5.81 |
| Wlogp | 6.05 |
| Mlogp | 4.25 |
| Silicos-it log p | 5.21 |
| Consensus log p | 5.04 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000607 |
| Esol solubility (mol/l) | 0.0000017 |
| Esol class | Moderately |
| Ali log s | -6.29 |
| Ali solubility (mg/ml) | 0.000181 |
| Ali solubility (mol/l) | 0.0000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.61 |
| Silicos-it solubility (mg/ml) | 0.00000086 |
| Silicos-it solubility (mol/l) | 2.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 2.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.285 |
| Logd | 4.708 |
| Logp | 6.032 |
| F (20%) | 0.985 |
| F (30%) | 0.995 |
| Mdck | 1.11E-05 |
| Ppb | 0.9801 |
| Vdss | 2.546 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.61 |
| Cyp1a2-sub | 0.274 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.07 |
| Cl | 3.828 |
| T12 | 0.05 |
| H-ht | 0.76 |
| Dili | 0.965 |
| Roa | 0.221 |
| Fdamdd | 0.345 |
| Skinsen | 0.843 |
| Ec | 0.003 |
| Ei | 0.81 |
| Respiratory | 0.467 |
| Bcf | 2.063 |
| Igc50 | 5.076 |
| Lc50 | 5.723 |
| Lc50dm | 5.957 |
| Nr-ar | 0.131 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.874 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.626 |
| Nr-er-lbd | 0.202 |
| Nr-ppar-gamma | 0.443 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.338 |
| Sr-hse | 0.528 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.621 |
| Vol | 393.853 |
| Dense | 0.904 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.408 |
| Synth | 1.912 |
| Fsp3 | 0.208 |
| Mce-18 | 20 |
| Natural product-likeness | -1.371 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |