| General Information | |
|---|---|
| ZINC ID | ZINC000299857927 |
| Molecular Weight (Da) | 340 |
| SMILES | CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2ccccc21 |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.775 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.854 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.1089425 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.86 |
| Xlogp3 | 4.32 |
| Wlogp | 4.11 |
| Mlogp | 3.59 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.98 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 0.00911 |
| Esol solubility (mol/l) | 0.0000268 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 0.00266 |
| Ali solubility (mol/l) | 0.00000781 |
| Ali class | Moderately |
| Silicos-it logsw | -5.94 |
| Silicos-it solubility (mg/ml) | 0.000387 |
| Silicos-it solubility (mol/l) | 0.00000114 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.187 |
| Logd | 4.204 |
| Logp | 4.835 |
| F (20%) | 0.46 |
| F (30%) | 0.983 |
| Mdck | 2.09E-05 |
| Ppb | 0.9581 |
| Vdss | 1.089 |
| Fu | 0.0184 |
| Cyp1a2-inh | 0.519 |
| Cyp1a2-sub | 0.28 |
| Cyp2c19-inh | 0.796 |
| Cyp2c19-sub | 0.288 |
| Cl | 4.858 |
| T12 | 0.067 |
| H-ht | 0.847 |
| Dili | 0.56 |
| Roa | 0.335 |
| Fdamdd | 0.616 |
| Skinsen | 0.443 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.437 |
| Bcf | 1.135 |
| Igc50 | 4.463 |
| Lc50 | 5.212 |
| Lc50dm | 5.046 |
| Nr-ar | 0.123 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.426 |
| Nr-aromatase | 0.111 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.284 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.28 |
| Sr-mmp | 0.449 |
| Sr-p53 | 0.58 |
| Vol | 369.858 |
| Dense | 0.92 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.89 |
| Synth | 2.121 |
| Fsp3 | 0.524 |
| Mce-18 | 40.375 |
| Natural product-likeness | -1.112 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |