| General Information | |
|---|---|
| ZINC ID | ZINC000014209219 |
| Molecular Weight (Da) | 390 |
| SMILES | CCC[C@@H](CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 |
| Molecular Formula | C24N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.296 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.85 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 75.11 |
| 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 | 0.73003882 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.57 |
| Xlogp3 | 4.08 |
| Wlogp | 4.32 |
| Mlogp | 2.14 |
| Silicos-it log p | 5.39 |
| Consensus log p | 3.9 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 0.00682 |
| Esol solubility (mol/l) | 0.0000175 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 0.00169 |
| Ali solubility (mol/l) | 0.00000434 |
| Ali class | Moderately |
| Silicos-it logsw | -8.47 |
| Silicos-it solubility (mg/ml) | 0.00000133 |
| Silicos-it solubility (mol/l) | 3.41E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| 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 | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.089 |
| Logd | 4.313 |
| Logp | 4.679 |
| F (20%) | 0.008 |
| F (30%) | 0.869 |
| Mdck | - |
| Ppb | 97.27% |
| Vdss | 1.466 |
| Fu | 1.75% |
| Cyp1a2-inh | 0.321 |
| Cyp1a2-sub | 0.35 |
| Cyp2c19-inh | 0.651 |
| Cyp2c19-sub | 0.087 |
| Cl | 7.431 |
| T12 | 0.111 |
| H-ht | 0.941 |
| Dili | 0.984 |
| Roa | 0.445 |
| Fdamdd | 0.199 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.351 |
| Bcf | 1.008 |
| Igc50 | 4.327 |
| Lc50 | 5.072 |
| Lc50dm | 5.37 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.113 |
| Nr-ahr | 0.402 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.731 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.882 |
| Sr-hse | 0.723 |
| Sr-mmp | 0.605 |
| Sr-p53 | 0.953 |
| Vol | 422.197 |
| Dense | 0.922 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.631 |
| Synth | 2.684 |
| Fsp3 | 0.292 |
| Mce-18 | 36 |
| Natural product-likeness | -0.557 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |