| General Information | |
|---|---|
| ZINC ID | ZINC000000360667 |
| Molecular Weight (Da) | 289 |
| SMILES | CCN(CC)c1ccc(CNc2ccc(Cl)cc2)cc1 |
| Molecular Formula | C17Cl1N2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.594 |
| HBA | 0 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 20 |
| LogP | 4.746 |
| Activity (Ki) in nM | 6760.83 |
| Polar Surface Area (PSA) | 15.27 |
| 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 | 0.88701856 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.49 |
| Xlogp3 | 4.88 |
| Wlogp | 4.46 |
| Mlogp | 4.2 |
| Silicos-it log p | 4.08 |
| Consensus log p | 4.22 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 5.10E-03 |
| Esol solubility (mol/l) | 1.77E-05 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 3.35E-03 |
| Ali solubility (mol/l) | 1.16E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 3.63E-05 |
| Silicos-it solubility (mol/l) | 1.26E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 1.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.672 |
| Logd | 4.02 |
| Logp | 5.033 |
| F (20%) | 0.013 |
| F (30%) | 0.051 |
| Mdck | 6.74E-06 |
| Ppb | 0.9825 |
| Vdss | 1.522 |
| Fu | 0.0108 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.919 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.098 |
| Cl | 8.269 |
| T12 | 0.2 |
| H-ht | 0.095 |
| Dili | 0.586 |
| Roa | 0.403 |
| Fdamdd | 0.272 |
| Skinsen | 0.927 |
| Ec | 0.018 |
| Ei | 0.747 |
| Respiratory | 0.937 |
| Bcf | 2.775 |
| Igc50 | 4.667 |
| Lc50 | 5.174 |
| Lc50dm | 6.479 |
| Nr-ar | 0.163 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.892 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.778 |
| Nr-er-lbd | 0.103 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.312 |
| Sr-hse | 0.647 |
| Sr-mmp | 0.728 |
| Sr-p53 | 0.742 |
| Vol | 306.861 |
| Dense | 0.939 |
| Flex | 12 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.821 |
| Fsp3 | 1.732 |
| Mce-18 | 0.294 |
| Natural product-likeness | 11 |
| Alarm nmr | -1.607 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |