| General Information | |
|---|---|
| ZINC ID | ZINC000068247297 |
| Molecular Weight (Da) | 362 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2c2ccc(Cl)cc2)no1 |
| Molecular Formula | C19Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.524 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.988 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 58.37 |
| 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 | 0.8883472 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.71 |
| Xlogp3 | 4.94 |
| Wlogp | 4.05 |
| Mlogp | 2.89 |
| Silicos-it log p | 3.55 |
| Consensus log p | 3.83 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 0.00233 |
| Esol solubility (mol/l) | 0.00000644 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 0.000452 |
| Ali solubility (mol/l) | 0.00000125 |
| Ali class | Moderately |
| Silicos-it logsw | -6.03 |
| Silicos-it solubility (mg/ml) | 0.000339 |
| Silicos-it solubility (mol/l) | 0.00000093 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.897 |
| Logd | 4.373 |
| Logp | 4.599 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 8.27E-06 |
| Ppb | 0.992 |
| Vdss | 0.872 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.839 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.344 |
| Cl | 2.153 |
| T12 | 0.246 |
| H-ht | 0.991 |
| Dili | 0.966 |
| Roa | 0.595 |
| Fdamdd | 0.766 |
| Skinsen | 0.119 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.96 |
| Bcf | 2.653 |
| Igc50 | 4.513 |
| Lc50 | 5.935 |
| Lc50dm | 5.43 |
| Nr-ar | 0.28 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.798 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.643 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.064 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.305 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.572 |
| Vol | 361.474 |
| Dense | 0.999 |
| Flex | 0.211 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.877 |
| Synth | 3.566 |
| Fsp3 | 0.474 |
| Mce-18 | 63.786 |
| Natural product-likeness | -0.948 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |