| General Information | |
|---|---|
| ZINC ID | ZINC000058576164 |
| Molecular Weight (Da) | 515 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cnn(CC(C)C)c3)ccc21 |
| Molecular Formula | C32N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.812 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 38 |
| LogP | 6.142 |
| Activity (Ki) in nM | 51.286 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 0.89856135 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.59 |
| Ilogp | 5.33 |
| Xlogp3 | 6.85 |
| Wlogp | 6.41 |
| Mlogp | 3.99 |
| Silicos-it log p | 5.94 |
| Consensus log p | 5.7 |
| Esol log s | -6.98 |
| Esol solubility (mg/ml) | 0.0000541 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -8.11 |
| Ali solubility (mg/ml) | 0.00000403 |
| Ali solubility (mol/l) | 7.82E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.42 |
| Silicos-it solubility (mg/ml) | 0.00000197 |
| Silicos-it solubility (mol/l) | 3.83E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.982 |
| Logd | 5.106 |
| Logp | 6.786 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 2.50E-05 |
| Ppb | 0.9744 |
| Vdss | 1.793 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.073 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.496 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.049 |
| T12 | 0.004 |
| H-ht | 0.741 |
| Dili | 0.813 |
| Roa | 0.17 |
| Fdamdd | 0.784 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.057 |
| Bcf | 2.178 |
| Igc50 | 5.182 |
| Lc50 | 6.227 |
| Lc50dm | 6.234 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.731 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.821 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.788 |
| Sr-mmp | 0.783 |
| Sr-p53 | 0.33 |
| Vol | 551.165 |
| Dense | 0.933 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.336 |
| Synth | 3.957 |
| Fsp3 | 0.594 |
| Mce-18 | 81.333 |
| Natural product-likeness | -1.185 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |