| General Information | |
|---|---|
| ZINC ID | ZINC000095553676 |
| Molecular Weight (Da) | 491 |
| SMILES | CC[C@H]1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C29N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.313 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 36 |
| LogP | 4.291 |
| Activity (Ki) in nM | 41.687 |
| Polar Surface Area (PSA) | 66.81 |
| 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 | 0.52678203 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.66 |
| Ilogp | 4.49 |
| Xlogp3 | 4.19 |
| Wlogp | 3.03 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.3 |
| Consensus log p | 3.51 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 1.97E-03 |
| Esol solubility (mol/l) | 4.01E-06 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 2.45E-03 |
| Ali solubility (mol/l) | 4.99E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.7 |
| Silicos-it solubility (mg/ml) | 9.72E-04 |
| Silicos-it solubility (mol/l) | 1.98E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.32 |
| 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 | 6.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.054 |
| Logd | 3.491 |
| Logp | 4.518 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 8.75E-06 |
| Ppb | 0.6792 |
| Vdss | 2.233 |
| Fu | 0.2174 |
| Cyp1a2-inh | 0.09 |
| Cyp1a2-sub | 0.504 |
| Cyp2c19-inh | 0.611 |
| Cyp2c19-sub | 0.771 |
| Cl | 2.656 |
| T12 | 0.006 |
| H-ht | 0.901 |
| Dili | 0.325 |
| Roa | 0.791 |
| Fdamdd | 0.951 |
| Skinsen | 0.787 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.868 |
| Bcf | 1.662 |
| Igc50 | 3.98 |
| Lc50 | 5.319 |
| Lc50dm | 6.319 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.601 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.402 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.713 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.699 |
| Sr-mmp | 0.276 |
| Sr-p53 | 0.663 |
| Vol | 504.784 |
| Dense | 0.971 |
| Flex | 35 |
| Nstereo | 0.143 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.706 |
| Fsp3 | 4.542 |
| Mce-18 | 0.655 |
| Natural product-likeness | 139.333 |
| Alarm nmr | -0.624 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |