| General Information | |
|---|---|
| ZINC ID | ZINC000095575918 |
| Molecular Weight (Da) | 446 |
| SMILES | CCCCCCCC(=O)NC(NC(=O)CCCCCCC)c1ccc(N(CC)CC)cc1 |
| Molecular Formula | C27N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.295 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 32 |
| LogP | 7.105 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 0.52282619 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 5.29 |
| Xlogp3 | 7.33 |
| Wlogp | 6.16 |
| Mlogp | 4.62 |
| Silicos-it log p | 6.6 |
| Consensus log p | 6 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 4.07E-04 |
| Esol solubility (mol/l) | 9.12E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.45 |
| Ali solubility (mg/ml) | 1.59E-06 |
| Ali solubility (mol/l) | 3.57E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.88 |
| Silicos-it solubility (mg/ml) | 5.90E-07 |
| Silicos-it solubility (mol/l) | 1.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.81 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.353 |
| Logd | 4.85 |
| Logp | 6.643 |
| F (20%) | 0.25 |
| F (30%) | 0.994 |
| Mdck | 1.11E-05 |
| Ppb | 0.9816 |
| Vdss | 0.794 |
| Fu | 0.0168 |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.769 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.587 |
| Cl | 6.534 |
| T12 | 0.359 |
| H-ht | 0.16 |
| Dili | 0.16 |
| Roa | 0.052 |
| Fdamdd | 0.188 |
| Skinsen | 0.708 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.563 |
| Bcf | 1.055 |
| Igc50 | 5.039 |
| Lc50 | 5.208 |
| Lc50dm | 5.746 |
| Nr-ar | 0.451 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.205 |
| Nr-aromatase | 0.741 |
| Nr-er | 0.331 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.73 |
| Sr-are | 0.471 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.232 |
| Sr-mmp | 0.678 |
| Sr-p53 | 0.106 |
| Vol | 504.38 |
| Dense | 0.883 |
| Flex | 8 |
| Nstereo | 2.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.201 |
| Fsp3 | 2.423 |
| Mce-18 | 0.704 |
| Natural product-likeness | 9 |
| Alarm nmr | -0.507 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |