| General Information | |
|---|---|
| ZINC ID | ZINC000103243450 |
| Molecular Weight (Da) | 429 |
| SMILES | COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C(C)=O)CC3)nc(C)nc21 |
| Molecular Formula | C21Cl1N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.605 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.167 |
| Activity (Ki) in nM | 10.471 |
| Polar Surface Area (PSA) | 76.38 |
| 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 | 0.99532967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.45 |
| Xlogp3 | 2.26 |
| Wlogp | 2.01 |
| Mlogp | 1.68 |
| Silicos-it log p | 2.73 |
| Consensus log p | 2.42 |
| Esol log s | -3.9 |
| Esol solubility (mg/ml) | 0.0544 |
| Esol solubility (mol/l) | 0.000127 |
| Esol class | Soluble |
| Ali log s | -3.5 |
| Ali solubility (mg/ml) | 0.136 |
| Ali solubility (mol/l) | 0.000316 |
| Ali class | Soluble |
| Silicos-it logsw | -5.81 |
| Silicos-it solubility (mg/ml) | 0.000661 |
| Silicos-it solubility (mol/l) | 0.00000154 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.2 |
| Logd | 2.387 |
| Logp | 2.104 |
| F (20%) | 0.098 |
| F (30%) | 0.074 |
| Mdck | 2.15E-05 |
| Ppb | 0.8551 |
| Vdss | 0.804 |
| Fu | 0.2042 |
| Cyp1a2-inh | 0.506 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.632 |
| Cyp2c19-sub | 0.37 |
| Cl | 4.928 |
| T12 | 0.26 |
| H-ht | 0.976 |
| Dili | 0.946 |
| Roa | 0.856 |
| Fdamdd | 0.069 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.296 |
| Bcf | 1.118 |
| Igc50 | 2.079 |
| Lc50 | 3.553 |
| Lc50dm | 3.563 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.393 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.114 |
| Sr-hse | 0.083 |
| Sr-mmp | 0.226 |
| Sr-p53 | 0.856 |
| Vol | 415.227 |
| Dense | 1.031 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.622 |
| Synth | 2.487 |
| Fsp3 | 0.429 |
| Mce-18 | 52.133 |
| Natural product-likeness | -1.776 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |