| General Information | |
|---|---|
| ZINC ID | ZINC000059050422 |
| Molecular Weight (Da) | 452 |
| SMILES | CN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 |
| Molecular Formula | C27N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.275 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.342 |
| Activity (Ki) in nM | 7.0795 |
| Polar Surface Area (PSA) | 63.57 |
| 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 | 0.656 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.83 |
| Xlogp3 | 3.16 |
| Wlogp | 3.78 |
| Mlogp | 2.84 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.58 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 0.0261 |
| Esol solubility (mol/l) | 0.0000577 |
| Esol class | Moderately |
| Ali log s | -4.17 |
| Ali solubility (mg/ml) | 0.0309 |
| Ali solubility (mol/l) | 0.0000683 |
| Ali class | Moderately |
| Silicos-it logsw | -5.98 |
| Silicos-it solubility (mg/ml) | 0.000471 |
| Silicos-it solubility (mol/l) | 0.00000104 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.164 |
| Logd | 2.632 |
| Logp | 2.78 |
| F (20%) | 0.254 |
| F (30%) | 0.99 |
| Mdck | - |
| Ppb | 53.99% |
| Vdss | 1.609 |
| Fu | 13.47% |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.814 |
| Cyp2c19-inh | 0.663 |
| Cyp2c19-sub | 0.571 |
| Cl | 4.969 |
| T12 | 0.26 |
| H-ht | 0.895 |
| Dili | 0.241 |
| Roa | 0.981 |
| Fdamdd | 0.886 |
| Skinsen | 0.304 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.028 |
| Bcf | 0.459 |
| Igc50 | 2.537 |
| Lc50 | 3.296 |
| Lc50dm | 5.251 |
| Nr-ar | 0.186 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.191 |
| Nr-aromatase | 0.08 |
| Nr-er | 0.418 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.179 |
| Sr-are | 0.459 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.289 |
| Sr-p53 | 0.021 |
| Vol | 476.308 |
| Dense | 0.947 |
| Flex | 0.346 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.696 |
| Synth | 3.224 |
| Fsp3 | 0.63 |
| Mce-18 | 95.727 |
| Natural product-likeness | -0.876 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |