| General Information | |
|---|---|
| ZINC ID | ZINC000095553675 |
| 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 | 4.62 |
| Xlogp3 | 4.19 |
| Wlogp | 3.03 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.3 |
| Consensus log p | 3.53 |
| 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 | -6.439 |
| Logd | 3.865 |
| Logp | 4.715 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 7.59E-06 |
| Ppb | 0.5924 |
| Vdss | 2.065 |
| Fu | 0.2934 |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.555 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.765 |
| Cl | 3.536 |
| T12 | 0.006 |
| H-ht | 0.941 |
| Dili | 0.452 |
| Roa | 0.471 |
| Fdamdd | 0.96 |
| Skinsen | 0.698 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.794 |
| Bcf | 1.667 |
| Igc50 | 4.122 |
| Lc50 | 5.634 |
| Lc50dm | 6.343 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.413 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.403 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.726 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.635 |
| Sr-mmp | 0.253 |
| Sr-p53 | 0.614 |
| 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 |