| General Information | |
|---|---|
| ZINC ID | ZINC000013817300 |
| Molecular Weight (Da) | 489 |
| SMILES | COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)c3ccno3)c(C)n(CCN3CCOCC3)c12 |
| Molecular Formula | C28N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.291 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 36 |
| LogP | 3.513 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 81.76 |
| 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 | 0.95319914 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.21 |
| Xlogp3 | 3.21 |
| Wlogp | 3.29 |
| Mlogp | 1.79 |
| Silicos-it log p | 4.25 |
| Consensus log p | 3.35 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 1.11E-02 |
| Esol solubility (mol/l) | 2.28E-05 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 1.23E-02 |
| Ali solubility (mol/l) | 2.52E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 3.61E-06 |
| Silicos-it solubility (mol/l) | 7.38E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.289 |
| Logd | 3.182 |
| Logp | 2.916 |
| F (20%) | 0.009 |
| F (30%) | 0.659 |
| Mdck | 2.14E-05 |
| Ppb | 0.9528 |
| Vdss | 2.011 |
| Fu | 0.0275 |
| Cyp1a2-inh | 0.446 |
| Cyp1a2-sub | 0.355 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.807 |
| Cl | 6.463 |
| T12 | 0.169 |
| H-ht | 0.966 |
| Dili | 0.978 |
| Roa | 0.764 |
| Fdamdd | 0.905 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.857 |
| Bcf | 1.245 |
| Igc50 | 3.335 |
| Lc50 | 5.394 |
| Lc50dm | 4.454 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.826 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.304 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.602 |
| Sr-are | 0.369 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.216 |
| Sr-mmp | 0.23 |
| Sr-p53 | 0.223 |
| Vol | 502.845 |
| Dense | 0.971 |
| Flex | 28 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.384 |
| Fsp3 | 3.222 |
| Mce-18 | 0.357 |
| Natural product-likeness | 83.474 |
| Alarm nmr | -1.077 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |