| General Information | |
|---|---|
| ZINC ID | ZINC000034781466 |
| Molecular Weight (Da) | 454 |
| SMILES | Cc1ccc([C@@H]2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C2CCCC2)C2CC2)cc1 |
| Molecular Formula | C29N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.36 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 5.349 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 45.55 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04198002 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.14 |
| Xlogp3 | 4.97 |
| Wlogp | 4.63 |
| Mlogp | 3.79 |
| Silicos-it log p | 4.02 |
| Consensus log p | 4.31 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 0.000923 |
| Esol solubility (mol/l) | 0.00000204 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 0.000981 |
| Ali solubility (mol/l) | 0.00000216 |
| Ali class | Moderately |
| Silicos-it logsw | -6.85 |
| Silicos-it solubility (mg/ml) | 0.0000644 |
| Silicos-it solubility (mol/l) | 0.00000014 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.021 |
| Logd | 4.114 |
| Logp | 5.712 |
| F (20%) | 0.731 |
| F (30%) | 0.995 |
| Mdck | 1.92E-05 |
| Ppb | 0.96 |
| Vdss | 0.417 |
| Fu | 0.0182 |
| Cyp1a2-inh | 0.029 |
| Cyp1a2-sub | 0.723 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.938 |
| Cl | 1.661 |
| T12 | 0.067 |
| H-ht | 0.951 |
| Dili | 0.941 |
| Roa | 0.829 |
| Fdamdd | 0.975 |
| Skinsen | 0.128 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.034 |
| Bcf | 2.603 |
| Igc50 | 4.717 |
| Lc50 | 5.72 |
| Lc50dm | 4.081 |
| Nr-ar | 0.189 |
| Nr-ar-lbd | 0.374 |
| Nr-ahr | 0.147 |
| Nr-aromatase | 0.418 |
| Nr-er | 0.467 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.367 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.109 |
| Sr-mmp | 0.763 |
| Sr-p53 | 0.596 |
| Vol | 483.007 |
| Dense | 0.938 |
| Flex | 0.226 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.519 |
| Synth | 3.006 |
| Fsp3 | 0.379 |
| Mce-18 | 106.95 |
| Natural product-likeness | -1.264 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |