| General Information | |
|---|---|
| ZINC ID | ZINC000045349542 |
| Molecular Weight (Da) | 310 |
| SMILES | Clc1cccc(-c2ccc(N3CCOCC3)nn2)c1Cl |
| Molecular Formula | C14Cl2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 81.955 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.879 |
| Activity (Ki) in nM | 79.433 |
| Polar Surface Area (PSA) | 38.25 |
| 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 | 0.92888343 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.7 |
| Xlogp3 | 2.84 |
| Wlogp | 2.91 |
| Mlogp | 2.82 |
| Silicos-it log p | 3.62 |
| Consensus log p | 2.98 |
| Esol log s | -3.86 |
| Esol solubility (mg/ml) | 4.24E-02 |
| Esol solubility (mol/l) | 1.37E-04 |
| Esol class | Soluble |
| Ali log s | -3.3 |
| Ali solubility (mg/ml) | 1.55E-01 |
| Ali solubility (mol/l) | 4.99E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 8.31E-04 |
| Silicos-it solubility (mol/l) | 2.68E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.812 |
| Logd | 3.181 |
| Logp | 3.718 |
| F (20%) | 0.003 |
| F (30%) | 0.21 |
| Mdck | 2.73E-05 |
| Ppb | 0.9433 |
| Vdss | 2.067 |
| Fu | 0.0521 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.284 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.095 |
| Cl | 6.355 |
| T12 | 0.112 |
| H-ht | 0.12 |
| Dili | 0.813 |
| Roa | 0.862 |
| Fdamdd | 0.1 |
| Skinsen | 0.52 |
| Ec | 0.005 |
| Ei | 0.271 |
| Respiratory | 0.431 |
| Bcf | 2.38 |
| Igc50 | 4.256 |
| Lc50 | 4.989 |
| Lc50dm | 5.404 |
| Nr-ar | 0.099 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.154 |
| Nr-aromatase | 0.718 |
| Nr-er | 0.555 |
| Nr-er-lbd | 0.686 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.051 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.155 |
| Sr-p53 | 0.165 |
| Vol | 281.415 |
| Dense | 1.098 |
| 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 | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.853 |
| Fsp3 | 2.146 |
| Mce-18 | 0.286 |
| Natural product-likeness | 36.667 |
| Alarm nmr | -2.226 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |