| General Information | |
|---|---|
| ZINC ID | ZINC000084739554 |
| Molecular Weight (Da) | 417 |
| SMILES | CCCCCn1cc(C(=O)C(=O)NC2CCCCC2)c2cc(-c3ccccc3)ccc21 |
| Molecular Formula | C27N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.463 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.357 |
| Activity (Ki) in nM | 11.22 |
| 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 | 1.14003896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.26 |
| Xlogp3 | 6.32 |
| Wlogp | 6.13 |
| Mlogp | 3.58 |
| Silicos-it log p | 5.81 |
| Consensus log p | 5.22 |
| Esol log s | -6.17 |
| Esol solubility (mg/ml) | 2.83E-04 |
| Esol solubility (mol/l) | 6.79E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 2.74E-05 |
| Ali solubility (mol/l) | 6.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.27 |
| Silicos-it solubility (mg/ml) | 2.22E-06 |
| Silicos-it solubility (mol/l) | 5.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.08 |
| Logd | 4.815 |
| Logp | 6.655 |
| F (20%) | 0.629 |
| F (30%) | 0.998 |
| Mdck | 1.49E-05 |
| Ppb | 0.9816 |
| Vdss | 2.041 |
| Fu | 0.0054 |
| Cyp1a2-inh | 0.525 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.665 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.896 |
| T12 | 0.016 |
| H-ht | 0.474 |
| Dili | 0.829 |
| Roa | 0.627 |
| Fdamdd | 0.834 |
| Skinsen | 0.582 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.305 |
| Bcf | 1.249 |
| Igc50 | 5.358 |
| Lc50 | 5.092 |
| Lc50dm | 6.102 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.728 |
| Nr-er-lbd | 0.124 |
| Nr-ppar-gamma | 0.477 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.406 |
| Sr-hse | 0.674 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.795 |
| Vol | 457.168 |
| Dense | 0.91 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.273 |
| Fsp3 | 2.269 |
| Mce-18 | 0.407 |
| Natural product-likeness | 48.632 |
| Alarm nmr | -0.93 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |