| General Information | |
|---|---|
| ZINC ID | ZINC000040423778 |
| Molecular Weight (Da) | 426 |
| SMILES | Cc1ccccc1[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)NC2CCCCC2)CC1 |
| Molecular Formula | C25Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.036 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.456 |
| Activity (Ki) in nM | 194.984 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 1.0310502 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.4 |
| Xlogp3 | 5.36 |
| Wlogp | 4.31 |
| Mlogp | 4.42 |
| Silicos-it log p | 4.55 |
| Consensus log p | 4.61 |
| Esol log s | -5.76 |
| Esol solubility (mg/ml) | 0.000744 |
| Esol solubility (mol/l) | 0.00000175 |
| Esol class | Moderately |
| Ali log s | -5.86 |
| Ali solubility (mg/ml) | 0.000587 |
| Ali solubility (mol/l) | 0.00000138 |
| Ali class | Moderately |
| Silicos-it logsw | -7.08 |
| Silicos-it solubility (mg/ml) | 0.0000352 |
| Silicos-it solubility (mol/l) | 8.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.451 |
| Logd | 4.657 |
| Logp | 5.47 |
| F (20%) | 0.006 |
| F (30%) | 0.028 |
| Mdck | - |
| Ppb | 96.49% |
| Vdss | 1.803 |
| Fu | 0.93% |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.909 |
| Cl | 4.459 |
| T12 | 0.059 |
| H-ht | 0.936 |
| Dili | 0.325 |
| Roa | 0.075 |
| Fdamdd | 0.637 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.798 |
| Bcf | 0.687 |
| Igc50 | 4.452 |
| Lc50 | 5.629 |
| Lc50dm | 3.529 |
| Nr-ar | 0.098 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.273 |
| Nr-aromatase | 0.031 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.45 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.695 |
| Sr-p53 | 0.797 |
| Vol | 445.267 |
| Dense | 0.955 |
| Flex | 0.24 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.712 |
| Synth | 2.588 |
| Fsp3 | 0.48 |
| Mce-18 | 74.351 |
| Natural product-likeness | -1.422 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |