| General Information | |
|---|---|
| ZINC ID | ZINC000058592707 |
| Molecular Weight (Da) | 443 |
| SMILES | C=CCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)ccc21 |
| Molecular Formula | C28N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.723 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.092 |
| Activity (Ki) in nM | 4.365 |
| 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 | 0.96249973 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.99 |
| Xlogp3 | 5.69 |
| Wlogp | 5.54 |
| Mlogp | 3.15 |
| Silicos-it log p | 5.44 |
| Consensus log p | 4.76 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 4.01E-04 |
| Esol solubility (mol/l) | 9.06E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 6.94E-05 |
| Ali solubility (mol/l) | 1.57E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 8.47E-06 |
| Silicos-it solubility (mol/l) | 1.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.216 |
| Logd | 4.073 |
| Logp | 5.479 |
| F (20%) | 0.022 |
| F (30%) | 0.926 |
| Mdck | 2.99E-05 |
| Ppb | 0.9322 |
| Vdss | 1.65 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.252 |
| Cyp1a2-sub | 0.097 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.15 |
| T12 | 0.01 |
| H-ht | 0.295 |
| Dili | 0.242 |
| Roa | 0.79 |
| Fdamdd | 0.746 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.872 |
| Bcf | 2.448 |
| Igc50 | 4.727 |
| Lc50 | 6.219 |
| Lc50dm | 6.524 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.533 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.691 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.922 |
| Sr-mmp | 0.586 |
| Sr-p53 | 0.817 |
| Vol | 466.141 |
| Dense | 0.949 |
| Flex | 31 |
| Nstereo | 0.226 |
| 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 | 0.51 |
| Fsp3 | 3.945 |
| Mce-18 | 0.429 |
| Natural product-likeness | 80 |
| Alarm nmr | -0.89 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |