| General Information | |
|---|---|
| ZINC ID | ZINC000096908248 |
| Molecular Weight (Da) | 439 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12 |
| Molecular Formula | C26N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.674 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.168 |
| Activity (Ki) in nM | 4.898 |
| 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 | 0.78519153 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.81 |
| Xlogp3 | 6.11 |
| Wlogp | 4.68 |
| Mlogp | 4.53 |
| Silicos-it log p | 4.14 |
| Consensus log p | 4.65 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000358 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 0.0000206 |
| Ali solubility (mol/l) | 0.00000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 0.000475 |
| Silicos-it solubility (mol/l) | 0.00000108 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.15 |
| Logd | 4.961 |
| Logp | 5.312 |
| F (20%) | 0.007 |
| F (30%) | 0.498 |
| Mdck | 2.62E-05 |
| Ppb | 0.8925 |
| Vdss | 1.298 |
| Fu | 0.0412 |
| Cyp1a2-inh | 0.13 |
| Cyp1a2-sub | 0.469 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.268 |
| Cl | 6.905 |
| T12 | 0.034 |
| H-ht | 0.326 |
| Dili | 0.204 |
| Roa | 0.01 |
| Fdamdd | 0.592 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.602 |
| Bcf | 1.57 |
| Igc50 | 4.445 |
| Lc50 | 5.545 |
| Lc50dm | 6.095 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.072 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.22 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.77 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.589 |
| Vol | 463.855 |
| Dense | 0.945 |
| 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 | 1 |
| Qed | 0.666 |
| Synth | 4.108 |
| Fsp3 | 0.731 |
| Mce-18 | 75.778 |
| Natural product-likeness | -1.048 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |