| General Information | |
|---|---|
| ZINC ID | ZINC000028341191 |
| Molecular Weight (Da) | 414 |
| SMILES | Cn1c(C(=O)N2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.105 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 5.701 |
| Activity (Ki) in nM | 1096.48 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 1.09283578 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.79 |
| Xlogp3 | 5.23 |
| Wlogp | 5.31 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.7 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000535 |
| Esol solubility (mol/l) | 0.00000129 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 0.000689 |
| Ali solubility (mol/l) | 0.00000166 |
| Ali class | Moderately |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 0.00000938 |
| Silicos-it solubility (mol/l) | 2.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 2 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.221 |
| Logd | 4.557 |
| Logp | 5.451 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.36% |
| Vdss | 1.118 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.84 |
| Cyp1a2-sub | 0.577 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.964 |
| T12 | 0.048 |
| H-ht | 0.559 |
| Dili | 0.927 |
| Roa | 0.281 |
| Fdamdd | 0.122 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.158 |
| Bcf | 2.971 |
| Igc50 | 4.887 |
| Lc50 | 5.939 |
| Lc50dm | 5.667 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.267 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.028 |
| Sr-mmp | 0.63 |
| Sr-p53 | 0.802 |
| Vol | 403.317 |
| Dense | 1.024 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.553 |
| Synth | 2.23 |
| Fsp3 | 0.273 |
| Mce-18 | 51.857 |
| Natural product-likeness | -0.991 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |