| General Information | |
|---|---|
| ZINC ID | ZINC000028864380 |
| Molecular Weight (Da) | 455 |
| SMILES | C[C@@]12CC3CC(NC(=O)c4cn(CCc5ccccc5)c5ccccc5c4=O)(C1)C[C@](C)(C3)C2 |
| Molecular Formula | C30N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.715 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 5.785 |
| Activity (Ki) in nM | 331.131 |
| 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 | 0.8843829 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.89 |
| Xlogp3 | 6.6 |
| Wlogp | 5.72 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.36 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 7.74E-05 |
| Esol solubility (mol/l) | 1.70E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.47 |
| Ali solubility (mg/ml) | 1.53E-05 |
| Ali solubility (mol/l) | 3.36E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.26 |
| Silicos-it solubility (mg/ml) | 2.51E-07 |
| Silicos-it solubility (mol/l) | 5.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 5.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.744 |
| Logd | 4.215 |
| Logp | 5.597 |
| F (20%) | 0.004 |
| F (30%) | 0.032 |
| Mdck | 1.87E-05 |
| Ppb | 0.9417 |
| Vdss | 1.06 |
| Fu | 0.0241 |
| Cyp1a2-inh | 0.09 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.694 |
| Cl | 1.151 |
| T12 | 0.043 |
| H-ht | 0.897 |
| Dili | 0.673 |
| Roa | 0.301 |
| Fdamdd | 0.957 |
| Skinsen | 0.868 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.108 |
| Bcf | 1.059 |
| Igc50 | 4.169 |
| Lc50 | 4.254 |
| Lc50dm | 5.777 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.483 |
| Sr-atad5 | 0.402 |
| Sr-hse | 0.742 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.755 |
| Vol | 491.943 |
| Dense | 0.923 |
| Flex | 31 |
| Nstereo | 0.194 |
| 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 | 0.536 |
| Fsp3 | 4.794 |
| Mce-18 | 0.467 |
| Natural product-likeness | 120.909 |
| Alarm nmr | -0.759 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |