| General Information | |
|---|---|
| ZINC ID | ZINC000045354161 |
| Molecular Weight (Da) | 322 |
| SMILES | Clc1cccc(-c2ccc(NC3CCCCC3)nn2)c1Cl |
| Molecular Formula | C16Cl2N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.659 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 5.697 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 37.81 |
| 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 | 1.16548967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.16 |
| Xlogp3 | 4.89 |
| Wlogp | 5 |
| Mlogp | 4.15 |
| Silicos-it log p | 4.54 |
| Consensus log p | 4.35 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 2.32E-03 |
| Esol solubility (mol/l) | 7.19E-06 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 1.23E-03 |
| Ali solubility (mol/l) | 3.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 4.38E-05 |
| Silicos-it solubility (mol/l) | 1.36E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| 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 | 1 |
| Synthetic accessibility | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.478 |
| Logd | 4.276 |
| Logp | 5.779 |
| F (20%) | 0.008 |
| F (30%) | 0.452 |
| Mdck | 1.79E-05 |
| Ppb | 0.9725 |
| Vdss | 4.154 |
| Fu | 0.0316 |
| Cyp1a2-inh | 0.951 |
| Cyp1a2-sub | 0.892 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.065 |
| Cl | 3.173 |
| T12 | 0.031 |
| H-ht | 0.265 |
| Dili | 0.888 |
| Roa | 0.752 |
| Fdamdd | 0.744 |
| Skinsen | 0.117 |
| Ec | 0.004 |
| Ei | 0.341 |
| Respiratory | 0.977 |
| Bcf | 2.51 |
| Igc50 | 4.969 |
| Lc50 | 5.719 |
| Lc50dm | 5.529 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.752 |
| Nr-er | 0.774 |
| Nr-er-lbd | 0.328 |
| Nr-ppar-gamma | 0.136 |
| Sr-are | 0.548 |
| Sr-atad5 | 0.318 |
| Sr-hse | 0.245 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.355 |
| Vol | 307.217 |
| Dense | 1.045 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.861 |
| Fsp3 | 2.9 |
| Mce-18 | 0.375 |
| Natural product-likeness | 38.182 |
| Alarm nmr | -1.071 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |