| General Information | |
|---|---|
| ZINC ID | ZINC000045287200 |
| Molecular Weight (Da) | 307 |
| SMILES | O=C1CCCN1c1ccc(-c2cccc(Cl)c2Cl)cn1 |
| Molecular Formula | C15Cl2N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.834 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.65 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 33.2 |
| 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 | 0.85654747 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.97 |
| Xlogp3 | 3.49 |
| Wlogp | 3.8 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.58 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 1.71E-02 |
| Esol solubility (mol/l) | 5.56E-05 |
| Esol class | Moderately |
| Ali log s | -3.87 |
| Ali solubility (mg/ml) | 4.14E-02 |
| Ali solubility (mol/l) | 1.35E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.09 |
| Silicos-it solubility (mg/ml) | 2.47E-04 |
| Silicos-it solubility (mol/l) | 8.05E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| 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 | 0 |
| Synthetic accessibility | 2.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.317 |
| Logd | 3.383 |
| Logp | 4.209 |
| F (20%) | 0.015 |
| F (30%) | 0.017 |
| Mdck | 1.69E-05 |
| Ppb | 0.9618 |
| Vdss | 1.025 |
| Fu | 0.029 |
| Cyp1a2-inh | 0.98 |
| Cyp1a2-sub | 0.698 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.092 |
| Cl | 4.517 |
| T12 | 0.075 |
| H-ht | 0.348 |
| Dili | 0.86 |
| Roa | 0.539 |
| Fdamdd | 0.377 |
| Skinsen | 0.218 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.055 |
| Bcf | 3.031 |
| Igc50 | 4.483 |
| Lc50 | 5.295 |
| Lc50dm | 5.375 |
| Nr-ar | 0.457 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.599 |
| Nr-aromatase | 0.842 |
| Nr-er | 0.484 |
| Nr-er-lbd | 0.662 |
| Nr-ppar-gamma | 0.545 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.731 |
| Sr-hse | 0.16 |
| Sr-mmp | 0.33 |
| Sr-p53 | 0.72 |
| Vol | 285.078 |
| Dense | 1.073 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.834 |
| Fsp3 | 2.15 |
| Mce-18 | 0.2 |
| Natural product-likeness | 37.333 |
| Alarm nmr | -1.489 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |