| General Information | |
|---|---|
| ZINC ID | ZINC000084596918 |
| Molecular Weight (Da) | 498 |
| SMILES | COc1cccc2c(-c3noc(CN4CCC(C(=O)NCCO)CC4)n3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C26N5O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.279 |
| HBA | 7 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 1.212 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 114.88 |
| 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 | 0.55070334 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.94 |
| Xlogp3 | 1.34 |
| Wlogp | 1.91 |
| Mlogp | 0.88 |
| Silicos-it log p | 2.65 |
| Consensus log p | 2.15 |
| Esol log s | -3.4 |
| Esol solubility (mg/ml) | 0.199 |
| Esol solubility (mol/l) | 0.000401 |
| Esol class | Soluble |
| Ali log s | -3.35 |
| Ali solubility (mg/ml) | 0.22 |
| Ali solubility (mol/l) | 0.000442 |
| Ali class | Soluble |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000731 |
| Silicos-it solubility (mol/l) | 0.00000147 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.38 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.121 |
| Logd | 2.257 |
| Logp | 1.04 |
| F (20%) | 0.019 |
| F (30%) | 0.587 |
| Mdck | - |
| Ppb | 88.06% |
| Vdss | 1.832 |
| Fu | 15.99% |
| Cyp1a2-inh | 0.044 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.436 |
| Cyp2c19-sub | 0.211 |
| Cl | 9.034 |
| T12 | 0.28 |
| H-ht | 0.915 |
| Dili | 0.934 |
| Roa | 0.836 |
| Fdamdd | 0.938 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.888 |
| Bcf | 0.556 |
| Igc50 | 2.062 |
| Lc50 | 2.428 |
| Lc50dm | 3.543 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.744 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.066 |
| Sr-mmp | 0.027 |
| Sr-p53 | 0.077 |
| Vol | 495.95 |
| Dense | 1.003 |
| Flex | 0.357 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.463 |
| Synth | 2.778 |
| Fsp3 | 0.577 |
| Mce-18 | 64.683 |
| Natural product-likeness | -1.533 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |