| General Information | |
|---|---|
| ZINC ID | ZINC000013742575 |
| Molecular Weight (Da) | 399 |
| SMILES | O=C(c1cccc2ccccc12)c1cn(CCCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C26N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.907 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.303 |
| Activity (Ki) in nM | 42.658 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.064 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.91 |
| Xlogp3 | 4.55 |
| Wlogp | 4.37 |
| Mlogp | 2.87 |
| Silicos-it log p | 5 |
| Consensus log p | 4.14 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00224 |
| Esol solubility (mol/l) | 0.00000563 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00402 |
| Ali solubility (mol/l) | 0.0000101 |
| Ali class | Moderately |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000477 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.154 |
| Logd | 3.915 |
| Logp | 4.59 |
| F (20%) | 0.919 |
| F (30%) | 0.927 |
| Mdck | - |
| Ppb | 97.28% |
| Vdss | 3.13 |
| Fu | 1.21% |
| Cyp1a2-inh | 0.649 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.652 |
| Cyp2c19-sub | 0.081 |
| Cl | 8.936 |
| T12 | 0.01 |
| H-ht | 0.627 |
| Dili | 0.927 |
| Roa | 0.478 |
| Fdamdd | 0.108 |
| Skinsen | 0.373 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.324 |
| Bcf | 1.811 |
| Igc50 | 4.588 |
| Lc50 | 5.545 |
| Lc50dm | 5.693 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.648 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.409 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.851 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.361 |
| Sr-p53 | 0.352 |
| Vol | 428.679 |
| Dense | 0.929 |
| Flex | 0.214 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.44 |
| Synth | 2.176 |
| Fsp3 | 0.269 |
| Mce-18 | 53.818 |
| Natural product-likeness | -1.274 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |