| General Information | |
|---|---|
| ZINC ID | ZINC000013742608 |
| Molecular Weight (Da) | 435 |
| SMILES | O=C(c1c2ccccc2cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C29N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.492 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 5.149 |
| Activity (Ki) in nM | 2951.21 |
| 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 | 1.1 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.85 |
| Xlogp3 | 5.44 |
| Wlogp | 5.13 |
| Mlogp | 3.29 |
| Silicos-it log p | 5.62 |
| Consensus log p | 4.66 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 0.00031 |
| Esol solubility (mol/l) | 0.00000071 |
| Esol class | Poorly sol |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.000522 |
| Ali solubility (mol/l) | 0.0000012 |
| Ali class | Moderately |
| Silicos-it logsw | -9.16 |
| Silicos-it solubility (mg/ml) | 0.0000003 |
| Silicos-it solubility (mol/l) | 6.92E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.48 |
| Logd | 4.373 |
| Logp | 5.541 |
| F (20%) | 0.991 |
| F (30%) | 0.993 |
| Mdck | - |
| Ppb | 98.12% |
| Vdss | 3.122 |
| Fu | 0.50% |
| Cyp1a2-inh | 0.686 |
| Cyp1a2-sub | 0.586 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.064 |
| Cl | 7.841 |
| T12 | 0.006 |
| H-ht | 0.795 |
| Dili | 0.963 |
| Roa | 0.674 |
| Fdamdd | 0.261 |
| Skinsen | 0.727 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.51 |
| Bcf | 1.867 |
| Igc50 | 5.076 |
| Lc50 | 5.627 |
| Lc50dm | 6.282 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.041 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.867 |
| Nr-er | 0.403 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.828 |
| Sr-atad5 | 0.114 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.632 |
| Sr-p53 | 0.691 |
| Vol | 466.738 |
| Dense | 0.93 |
| Flex | 0.152 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.27 |
| Synth | 2.348 |
| Fsp3 | 0.207 |
| Mce-18 | 64.629 |
| Natural product-likeness | -0.961 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |