| General Information | |
|---|---|
| ZINC ID | ZINC000084740403 |
| Molecular Weight (Da) | 377 |
| SMILES | C=CCn1cc(CC(=O)NC2CCCCCC2)c2cc(-c3ccco3)ccc21 |
| Molecular Formula | C24N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.134 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 4.962 |
| Activity (Ki) in nM | 380.189 |
| Polar Surface Area (PSA) | 47.17 |
| 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 | 1.20826137 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.09 |
| Xlogp3 | 5.04 |
| Wlogp | 5.47 |
| Mlogp | 3.01 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.54 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 2.08E-03 |
| Esol solubility (mol/l) | 5.53E-06 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 6.37E-04 |
| Ali solubility (mol/l) | 1.69E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 2.98E-05 |
| Silicos-it solubility (mol/l) | 7.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.029 |
| Logd | 4.205 |
| Logp | 5.455 |
| F (20%) | 0.901 |
| F (30%) | 0.992 |
| Mdck | 3.04E-05 |
| Ppb | 0.9739 |
| Vdss | 3.311 |
| Fu | 0.011 |
| Cyp1a2-inh | 0.71 |
| Cyp1a2-sub | 0.235 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.068 |
| Cl | 7.367 |
| T12 | 0.209 |
| H-ht | 0.187 |
| Dili | 0.48 |
| Roa | 0.918 |
| Fdamdd | 0.738 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.767 |
| Bcf | 1.192 |
| Igc50 | 4.605 |
| Lc50 | 6.029 |
| Lc50dm | 5.284 |
| Nr-ar | 0.425 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.864 |
| Nr-aromatase | 0.18 |
| Nr-er | 0.721 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.669 |
| Sr-are | 0.712 |
| Sr-atad5 | 0.736 |
| Sr-hse | 0.508 |
| Sr-mmp | 0.46 |
| Sr-p53 | 0.386 |
| Vol | 407.917 |
| Dense | 0.922 |
| Flex | 24 |
| Nstereo | 0.292 |
| 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 | 0.458 |
| Fsp3 | 2.481 |
| Mce-18 | 0.375 |
| Natural product-likeness | 48.485 |
| Alarm nmr | -1.332 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |