| General Information | |
|---|---|
| ZINC ID | ZINC000261137288 |
| Molecular Weight (Da) | 394 |
| SMILES | CN1CCCC[C@@H]1Cn1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c2ccccc21 |
| Molecular Formula | C25N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.481 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.823 |
| Activity (Ki) in nM | 12.0226 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.698 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.11 |
| Xlogp3 | 4.54 |
| Wlogp | 4.16 |
| Mlogp | 3.75 |
| Silicos-it log p | 3.46 |
| Consensus log p | 4 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00308 |
| Esol solubility (mol/l) | 0.00000784 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00543 |
| Ali solubility (mol/l) | 0.0000138 |
| Ali class | Moderately |
| Silicos-it logsw | -4.99 |
| Silicos-it solubility (mg/ml) | 0.00401 |
| Silicos-it solubility (mol/l) | 0.0000102 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.791 |
| Logd | 4.174 |
| Logp | 5.083 |
| F (20%) | 0.755 |
| F (30%) | 0.032 |
| Mdck | - |
| Ppb | 90.13% |
| Vdss | 3.689 |
| Fu | 7.48% |
| Cyp1a2-inh | 0.158 |
| Cyp1a2-sub | 0.952 |
| Cyp2c19-inh | 0.503 |
| Cyp2c19-sub | 0.955 |
| Cl | 3.962 |
| T12 | 0.081 |
| H-ht | 0.982 |
| Dili | 0.915 |
| Roa | 0.159 |
| Fdamdd | 0.196 |
| Skinsen | 0.933 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.883 |
| Bcf | 1.198 |
| Igc50 | 4.729 |
| Lc50 | 4.475 |
| Lc50dm | 4.102 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.164 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.55 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.472 |
| Sr-p53 | 0.301 |
| Vol | 426.772 |
| Dense | 0.922 |
| Flex | 0.143 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.74 |
| Synth | 3.352 |
| Fsp3 | 0.64 |
| Mce-18 | 92.073 |
| Natural product-likeness | -0.763 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |