| General Information | |
|---|---|
| ZINC ID | ZINC000029054216 |
| Molecular Weight (Da) | 383 |
| SMILES | COc1ccc([C@@H]2[C@@H](Cc3cc4ccccc4o3)C(=O)N2c2ccccc2)cc1 |
| Molecular Formula | C25N1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.698 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.72 |
| Activity (Ki) in nM | 194.984 |
| Polar Surface Area (PSA) | 42.68 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04245233 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.8 |
| Xlogp3 | 4.92 |
| Wlogp | 4.68 |
| Mlogp | 4.34 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.51 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.00115 |
| Esol solubility (mol/l) | 0.000003 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 0.00107 |
| Ali solubility (mol/l) | 0.0000028 |
| Ali class | Moderately |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 0.00000159 |
| Silicos-it solubility (mol/l) | 4.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| Lipinski number of violations | 1 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.263 |
| Logd | 4.265 |
| Logp | 5.098 |
| F (20%) | 0.996 |
| F (30%) | 0.554 |
| Mdck | 2.00E-05 |
| Ppb | 0.9934 |
| Vdss | 0.872 |
| Fu | 0.0139 |
| Cyp1a2-inh | 0.455 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.43 |
| Cl | 7.713 |
| T12 | 0.098 |
| H-ht | 0.287 |
| Dili | 0.979 |
| Roa | 0.421 |
| Fdamdd | 0.861 |
| Skinsen | 0.173 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.063 |
| Bcf | 2.867 |
| Igc50 | 4.977 |
| Lc50 | 6.085 |
| Lc50dm | 5.867 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.151 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.764 |
| Nr-er | 0.796 |
| Nr-er-lbd | 0.076 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.791 |
| Sr-atad5 | 0.122 |
| Sr-hse | 0.064 |
| Sr-mmp | 0.629 |
| Sr-p53 | 0.204 |
| Vol | 406.54 |
| Dense | 0.942 |
| Flex | 0.185 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.434 |
| Synth | 2.984 |
| Fsp3 | 0.16 |
| Mce-18 | 78.448 |
| Natural product-likeness | -0.188 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |