| General Information | |
|---|---|
| ZINC ID | ZINC000038928174 |
| Molecular Weight (Da) | 327 |
| SMILES | CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C23N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.821 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.743 |
| Activity (Ki) in nM | 12.8825 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.133 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.51 |
| Xlogp3 | 5.78 |
| Wlogp | 5.83 |
| Mlogp | 3.98 |
| Silicos-it log p | 5.6 |
| Consensus log p | 4.94 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000591 |
| Esol solubility (mol/l) | 0.0000018 |
| Esol class | Moderately |
| Ali log s | -6.01 |
| Ali solubility (mg/ml) | 0.000319 |
| Ali solubility (mol/l) | 0.00000097 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.18 |
| Silicos-it solubility (mg/ml) | 0.00000219 |
| Silicos-it solubility (mol/l) | 6.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7 |
| Logd | 4.682 |
| Logp | 5.878 |
| F (20%) | 0.929 |
| F (30%) | 0.979 |
| Mdck | - |
| Ppb | 98.83% |
| Vdss | 1.109 |
| Fu | 0.54% |
| Cyp1a2-inh | 0.874 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.374 |
| T12 | 0.019 |
| H-ht | 0.106 |
| Dili | 0.928 |
| Roa | 0.129 |
| Fdamdd | 0.499 |
| Skinsen | 0.321 |
| Ec | 0.003 |
| Ei | 0.941 |
| Respiratory | 0.182 |
| Bcf | 2.26 |
| Igc50 | 5.246 |
| Lc50 | 6.166 |
| Lc50dm | 6.547 |
| Nr-ar | 0.065 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.694 |
| Nr-aromatase | 0.874 |
| Nr-er | 0.807 |
| Nr-er-lbd | 0.74 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.548 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.837 |
| Sr-p53 | 0.331 |
| Vol | 365.561 |
| Dense | 0.895 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.423 |
| Synth | 1.945 |
| Fsp3 | 0.174 |
| Mce-18 | 20 |
| Natural product-likeness | -0.983 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |