| General Information | |
|---|---|
| ZINC ID | ZINC000036520873 |
| Molecular Weight (Da) | 442 |
| SMILES | Cc1cc(COc2ncc(C(=O)N[C@@H]3CCCC[C@H]3O)cc2-c2ccc(Cl)cc2)on1 |
| Molecular Formula | C23Cl1N3O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.768 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.84 |
| Activity (Ki) in nM | 10.7152 |
| Polar Surface Area (PSA) | 97.48 |
| 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 | 0.995 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.65 |
| Xlogp3 | 3.72 |
| Wlogp | 4.16 |
| Mlogp | 2.32 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.63 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.006 |
| Esol solubility (mol/l) | 0.0000136 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 0.00154 |
| Ali solubility (mol/l) | 0.00000348 |
| Ali class | Moderately |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000121 |
| Silicos-it solubility (mol/l) | 2.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.991 |
| Logd | 3.372 |
| Logp | 4.325 |
| F (20%) | 0.001 |
| F (30%) | 0.617 |
| Mdck | - |
| Ppb | 97.97% |
| Vdss | 1.76 |
| Fu | 1.20% |
| Cyp1a2-inh | 0.756 |
| Cyp1a2-sub | 0.241 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.093 |
| Cl | 2.2 |
| T12 | 0.112 |
| H-ht | 0.943 |
| Dili | 0.976 |
| Roa | 0.395 |
| Fdamdd | 0.881 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.575 |
| Bcf | 1.848 |
| Igc50 | 4.927 |
| Lc50 | 6.879 |
| Lc50dm | 5.802 |
| Nr-ar | 0.126 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.758 |
| Nr-aromatase | 0.1 |
| Nr-er | 0.389 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.42 |
| Sr-are | 0.273 |
| Sr-atad5 | 0.097 |
| Sr-hse | 0.159 |
| Sr-mmp | 0.24 |
| Sr-p53 | 0.695 |
| Vol | 431.772 |
| Dense | 1.022 |
| Flex | 0.292 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.591 |
| Synth | 3.208 |
| Fsp3 | 0.348 |
| Mce-18 | 74.516 |
| Natural product-likeness | -1.247 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |