| General Information | |
|---|---|
| ZINC ID | ZINC000084634573 |
| Molecular Weight (Da) | 513 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(N)=O)CC1 |
| Molecular Formula | C29N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.704 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 37 |
| LogP | 4.204 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 114.5 |
| 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 | 0.577 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.26 |
| Xlogp3 | 4.12 |
| Wlogp | 2.94 |
| Mlogp | 2.6 |
| Silicos-it log p | 3.65 |
| Consensus log p | 3.31 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 0.00319 |
| Esol solubility (mol/l) | 0.00000622 |
| Esol class | Moderately |
| Ali log s | -6.23 |
| Ali solubility (mg/ml) | 0.000301 |
| Ali solubility (mol/l) | 0.00000058 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.0027 |
| Silicos-it solubility (mol/l) | 0.00000527 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.5 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 4.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.045 |
| Logd | 3.283 |
| Logp | 3.717 |
| F (20%) | 0.989 |
| F (30%) | 0.992 |
| Mdck | 2.20E-05 |
| Ppb | 0.9304 |
| Vdss | 0.581 |
| Fu | 0.0174 |
| Cyp1a2-inh | 0.047 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.763 |
| Cyp2c19-sub | 0.51 |
| Cl | 2.933 |
| T12 | 0.074 |
| H-ht | 0.957 |
| Dili | 0.247 |
| Roa | 0.915 |
| Fdamdd | 0.909 |
| Skinsen | 0.342 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.041 |
| Bcf | 0.997 |
| Igc50 | 4.311 |
| Lc50 | 3.278 |
| Lc50dm | 5.205 |
| Nr-ar | 0.175 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.169 |
| Nr-ppar-gamma | 0.291 |
| Sr-are | 0.5 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.175 |
| Sr-mmp | 0.334 |
| Sr-p53 | 0.032 |
| Vol | 539.243 |
| Dense | 0.95 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.608 |
| Synth | 2.846 |
| Fsp3 | 0.724 |
| Mce-18 | 69.68 |
| Natural product-likeness | -1.245 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |