| General Information | |
|---|---|
| ZINC ID | ZINC000147441671 |
| Molecular Weight (Da) | 348 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1 |
| Molecular Formula | C18Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.923 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 4.532 |
| Activity (Ki) in nM | 0.191 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.895 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.29 |
| Xlogp3 | 4.59 |
| Wlogp | 3.66 |
| Mlogp | 2.66 |
| Silicos-it log p | 3.31 |
| Consensus log p | 3.5 |
| Esol log s | -4.9 |
| Esol solubility (mg/ml) | 0.0044 |
| Esol solubility (mol/l) | 0.0000127 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 0.001 |
| Ali solubility (mol/l) | 0.00000288 |
| Ali class | Moderately |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 0.000606 |
| Silicos-it solubility (mol/l) | 0.00000174 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.16 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.696 |
| Logd | 4.171 |
| Logp | 4.234 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.08E-05 |
| Ppb | 0.9866 |
| Vdss | 0.815 |
| Fu | 0.0184 |
| Cyp1a2-inh | 0.875 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.454 |
| Cl | 2.249 |
| T12 | 0.3 |
| H-ht | 0.991 |
| Dili | 0.969 |
| Roa | 0.625 |
| Fdamdd | 0.757 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.957 |
| Bcf | 2.381 |
| Igc50 | 4.248 |
| Lc50 | 5.673 |
| Lc50dm | 5.343 |
| Nr-ar | 0.257 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.824 |
| Nr-aromatase | 0.756 |
| Nr-er | 0.587 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.672 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.218 |
| Sr-mmp | 0.841 |
| Sr-p53 | 0.591 |
| Vol | 344.178 |
| Dense | 1.009 |
| Flex | 0.222 |
| 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 | 0.901 |
| Synth | 3.601 |
| Fsp3 | 0.444 |
| Mce-18 | 62.846 |
| Natural product-likeness | -0.969 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |