| General Information | |
|---|---|
| ZINC ID | ZINC000013678333 |
| Molecular Weight (Da) | 441 |
| SMILES | C[C@@]12CC3CC(NC(=O)c4cn(Cc5ccccc5)c5ccccc5c4=O)(C1)C[C@](C)(C3)C2 |
| Molecular Formula | C29N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.96 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 5.464 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.93884927 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.15 |
| Xlogp3 | 6.14 |
| Wlogp | 5.53 |
| Mlogp | 4.21 |
| Silicos-it log p | 5.77 |
| Consensus log p | 5.16 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 1.50E-04 |
| Esol solubility (mol/l) | 3.40E-07 |
| Esol class | Poorly sol |
| Ali log s | -7 |
| Ali solubility (mg/ml) | 4.45E-05 |
| Ali solubility (mol/l) | 1.01E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.87 |
| Silicos-it solubility (mg/ml) | 5.97E-07 |
| Silicos-it solubility (mol/l) | 1.36E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.902 |
| Logd | 4.073 |
| Logp | 5.372 |
| F (20%) | 0.003 |
| F (30%) | 0.024 |
| Mdck | 2.37E-05 |
| Ppb | 0.9444 |
| Vdss | 0.851 |
| Fu | 0.0311 |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.188 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.676 |
| Cl | 0.941 |
| T12 | 0.047 |
| H-ht | 0.88 |
| Dili | 0.59 |
| Roa | 0.186 |
| Fdamdd | 0.955 |
| Skinsen | 0.831 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.09 |
| Bcf | 1.035 |
| Igc50 | 3.911 |
| Lc50 | 4.175 |
| Lc50dm | 5.736 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.899 |
| Nr-aromatase | 0.045 |
| Nr-er | 0.1 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.418 |
| Sr-atad5 | 0.222 |
| Sr-hse | 0.807 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.771 |
| Vol | 474.647 |
| Dense | 0.928 |
| Flex | 31 |
| Nstereo | 0.161 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.58 |
| Fsp3 | 4.753 |
| Mce-18 | 0.448 |
| Natural product-likeness | 121.667 |
| Alarm nmr | -0.834 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |