| General Information | |
|---|---|
| ZINC ID | ZINC000095583030 |
| Molecular Weight (Da) | 379 |
| SMILES | CCN(CC)c1ccc(CN(C(=O)C2CCCCC2)c2ccc(C)cc2)cc1 |
| Molecular Formula | C25N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.818 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.212 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.14839088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.36 |
| Xlogp3 | 6.08 |
| Wlogp | 5.8 |
| Mlogp | 4.52 |
| Silicos-it log p | 5.09 |
| Consensus log p | 5.17 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000591 |
| Esol solubility (mol/l) | 0.00000156 |
| Esol class | Moderately |
| Ali log s | -6.35 |
| Ali solubility (mg/ml) | 0.000167 |
| Ali solubility (mol/l) | 0.00000044 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.0000195 |
| Silicos-it solubility (mol/l) | 5.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.13 |
| Logd | 4.698 |
| Logp | 6.282 |
| F (20%) | 0.01 |
| F (30%) | 0.868 |
| Mdck | - |
| Ppb | 98.35% |
| Vdss | 0.992 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.212 |
| Cyp1a2-sub | 0.953 |
| Cyp2c19-inh | 0.763 |
| Cyp2c19-sub | 0.322 |
| Cl | 5.777 |
| T12 | 0.087 |
| H-ht | 0.064 |
| Dili | 0.85 |
| Roa | 0.677 |
| Fdamdd | 0.11 |
| Skinsen | 0.945 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.956 |
| Bcf | 2.54 |
| Igc50 | 5.125 |
| Lc50 | 5.767 |
| Lc50dm | 6.368 |
| Nr-ar | 0.303 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.615 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.568 |
| Nr-er-lbd | 0.162 |
| Nr-ppar-gamma | 0.383 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.705 |
| Sr-mmp | 0.838 |
| Sr-p53 | 0.797 |
| Vol | 427.615 |
| Dense | 0.885 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.594 |
| Synth | 2.125 |
| Fsp3 | 0.48 |
| Mce-18 | 39.514 |
| Natural product-likeness | -1.36 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |