| General Information | |
|---|---|
| ZINC ID | ZINC000028900438 |
| Molecular Weight (Da) | 444 |
| SMILES | CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C23Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.372 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.458 |
| Activity (Ki) in nM | 14.1254 |
| 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 | 0.744 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.95 |
| Xlogp3 | 5.22 |
| Wlogp | 5.25 |
| Mlogp | 2.89 |
| Silicos-it log p | 5.85 |
| Consensus log p | 4.63 |
| Esol log s | -5.8 |
| Esol solubility (mg/ml) | 0.000705 |
| Esol solubility (mol/l) | 0.00000159 |
| Esol class | Moderately |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000127 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.91 |
| Silicos-it solubility (mg/ml) | 0.00000055 |
| Silicos-it solubility (mol/l) | 1.24E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.606 |
| Logd | 4.652 |
| Logp | 5.401 |
| F (20%) | 0.006 |
| F (30%) | 0.565 |
| Mdck | - |
| Ppb | 98.51% |
| Vdss | 1.512 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.541 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.941 |
| T12 | 0.057 |
| H-ht | 0.918 |
| Dili | 0.984 |
| Roa | 0.68 |
| Fdamdd | 0.413 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.14 |
| Bcf | 1.939 |
| Igc50 | 4.653 |
| Lc50 | 5.787 |
| Lc50dm | 5.601 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.799 |
| Nr-aromatase | 0.893 |
| Nr-er | 0.738 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.851 |
| Sr-hse | 0.802 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.973 |
| Vol | 435.323 |
| Dense | 1.018 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.522 |
| Synth | 2.743 |
| Fsp3 | 0.261 |
| Mce-18 | 38 |
| Natural product-likeness | -0.617 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |