| General Information | |
|---|---|
| ZINC ID | ZINC000028826479 |
| Molecular Weight (Da) | 344 |
| SMILES | O[C@@H]1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2 |
| Molecular Formula | C23N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.239 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.717 |
| Activity (Ki) in nM | 54.954 |
| Polar Surface Area (PSA) | 28.4 |
| 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 | 0.98908054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.2 |
| Xlogp3 | 3.82 |
| Wlogp | 3.63 |
| Mlogp | 3.28 |
| Silicos-it log p | 3.58 |
| Consensus log p | 3.5 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 0.00843 |
| Esol solubility (mol/l) | 0.0000245 |
| Esol class | Moderately |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 0.0266 |
| Ali solubility (mol/l) | 0.0000773 |
| Ali class | Moderately |
| Silicos-it logsw | -5.61 |
| Silicos-it solubility (mg/ml) | 0.00084 |
| Silicos-it solubility (mol/l) | 0.00000244 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 1 |
| Synthetic accessibility | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.673 |
| Logd | 3.898 |
| Logp | 4.244 |
| F (20%) | 0.994 |
| F (30%) | 0.371 |
| Mdck | 1.94E-05 |
| Ppb | 0.9749 |
| Vdss | 1.408 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.477 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.09 |
| Cl | 11.687 |
| T12 | 0.059 |
| H-ht | 0.929 |
| Dili | 0.239 |
| Roa | 0.947 |
| Fdamdd | 0.853 |
| Skinsen | 0.377 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.824 |
| Bcf | 1.233 |
| Igc50 | 3.819 |
| Lc50 | 4.453 |
| Lc50dm | 5.206 |
| Nr-ar | 0.123 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.707 |
| Nr-aromatase | 0.789 |
| Nr-er | 0.267 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.059 |
| Sr-are | 0.568 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.745 |
| Sr-mmp | 0.368 |
| Sr-p53 | 0.145 |
| Vol | 373.274 |
| Dense | 0.922 |
| Flex | 0.115 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.774 |
| Synth | 3.485 |
| Fsp3 | 0.304 |
| Mce-18 | 81.6 |
| Natural product-likeness | -0.583 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |