| General Information | |
|---|---|
| ZINC ID | ZINC000253870071 |
| Molecular Weight (Da) | 335 |
| SMILES | Cc1nc(C(=O)N[C@H]2[C@@H]3C[C@@H]4C[C@H](C3)C[C@H]42)c(C)n1-c1ccccc1 |
| Molecular Formula | C21N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.521 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 3.298 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.75474047 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 0 |
| Xlogp3 | 4.11 |
| Wlogp | 3.65 |
| Mlogp | 3.27 |
| Silicos-it log p | 3.12 |
| Consensus log p | 2.83 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 0.00902 |
| Esol solubility (mol/l) | 0.0000269 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 0.0053 |
| Ali solubility (mol/l) | 0.0000158 |
| Ali class | Moderately |
| Silicos-it logsw | -5.01 |
| Silicos-it solubility (mg/ml) | 0.00329 |
| Silicos-it solubility (mol/l) | 0.00000979 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 4.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.22 |
| Logd | 4.343 |
| Logp | 4.224 |
| F (20%) | 0.023 |
| F (30%) | 0.012 |
| Mdck | 2.07E-05 |
| Ppb | 0.7072 |
| Vdss | 0.795 |
| Fu | 0.148 |
| Cyp1a2-inh | 0.446 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.398 |
| Cyp2c19-sub | 0.852 |
| Cl | 5.587 |
| T12 | 0.642 |
| H-ht | 0.538 |
| Dili | 0.913 |
| Roa | 0.234 |
| Fdamdd | 0.466 |
| Skinsen | 0.567 |
| Ec | 0.004 |
| Ei | 0.081 |
| Respiratory | 0.2 |
| Bcf | 0.638 |
| Igc50 | 3.267 |
| Lc50 | 4.458 |
| Lc50dm | 3.85 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.252 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.686 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.131 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.022 |
| Sr-mmp | 0.295 |
| Sr-p53 | 0.171 |
| Vol | 354.952 |
| Dense | 0.944 |
| Flex | 0.174 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.93 |
| Synth | 4.774 |
| Fsp3 | 0.524 |
| Mce-18 | 92.625 |
| Natural product-likeness | -0.794 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |