| General Information | |
|---|---|
| ZINC ID | ZINC000045301119 |
| Molecular Weight (Da) | 321 |
| SMILES | Clc1cccc(-c2ccc(N3CCCCCC3)nc2)c1Cl |
| Molecular Formula | C17Cl2N2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.131 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 5.604 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 16.13 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.07725381 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.43 |
| Xlogp3 | 5.39 |
| Wlogp | 5.06 |
| Mlogp | 4.45 |
| Silicos-it log p | 5.02 |
| Consensus log p | 4.67 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.000974 |
| Esol solubility (mol/l) | 0.00000303 |
| Esol class | Moderately |
| Ali log s | -5.48 |
| Ali solubility (mg/ml) | 0.00106 |
| Ali solubility (mol/l) | 0.00000329 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000565 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 2.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.872 |
| Logd | 4.145 |
| Logp | 6.341 |
| F (20%) | 0.016 |
| F (30%) | 0.239 |
| Mdck | 8.71E-06 |
| Ppb | 0.9881 |
| Vdss | 2.224 |
| Fu | 0.0148 |
| Cyp1a2-inh | 0.965 |
| Cyp1a2-sub | 0.33 |
| Cyp2c19-inh | 0.782 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.503 |
| T12 | 0.034 |
| H-ht | 0.125 |
| Dili | 0.919 |
| Roa | 0.371 |
| Fdamdd | 0.265 |
| Skinsen | 0.703 |
| Ec | 0.005 |
| Ei | 0.773 |
| Respiratory | 0.598 |
| Bcf | 3.531 |
| Igc50 | 5.158 |
| Lc50 | 6.162 |
| Lc50dm | 5.701 |
| Nr-ar | 0.432 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.5 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.478 |
| Nr-er-lbd | 0.594 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.603 |
| Sr-hse | 0.344 |
| Sr-mmp | 0.402 |
| Sr-p53 | 0.584 |
| Vol | 313.516 |
| Dense | 1.021 |
| Flex | 0.105 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.732 |
| Synth | 1.959 |
| Fsp3 | 0.353 |
| Mce-18 | 37.826 |
| Natural product-likeness | -1.657 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |