| General Information | |
|---|---|
| ZINC ID | ZINC000058569103 |
| Molecular Weight (Da) | 429 |
| SMILES | C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21 |
| Molecular Formula | C27N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.968 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.771 |
| Activity (Ki) in nM | 58.884 |
| Polar Surface Area (PSA) | 64.24 |
| 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 | 0.97036212 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.68 |
| Xlogp3 | 5.23 |
| Wlogp | 5.15 |
| Mlogp | 2.95 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.41 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 7.75E-04 |
| Esol solubility (mol/l) | 1.81E-06 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 2.02E-04 |
| Ali solubility (mol/l) | 4.71E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 2.02E-05 |
| Silicos-it solubility (mol/l) | 4.72E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.84 |
| Logd | 3.872 |
| Logp | 5.181 |
| F (20%) | 0.071 |
| F (30%) | 0.949 |
| Mdck | 3.05E-05 |
| Ppb | 0.9067 |
| Vdss | 1.139 |
| Fu | 0.0214 |
| Cyp1a2-inh | 0.277 |
| Cyp1a2-sub | 0.088 |
| Cyp2c19-inh | 0.744 |
| Cyp2c19-sub | 0.061 |
| Cl | 2.212 |
| T12 | 0.014 |
| H-ht | 0.294 |
| Dili | 0.238 |
| Roa | 0.895 |
| Fdamdd | 0.694 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.907 |
| Bcf | 2.505 |
| Igc50 | 4.762 |
| Lc50 | 6.277 |
| Lc50dm | 6.526 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.885 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.544 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.641 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.913 |
| Sr-mmp | 0.561 |
| Sr-p53 | 0.821 |
| Vol | 448.845 |
| Dense | 0.954 |
| Flex | 31 |
| Nstereo | 0.194 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.572 |
| Fsp3 | 3.87 |
| Mce-18 | 0.407 |
| Natural product-likeness | 80.842 |
| Alarm nmr | -1.098 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |