| General Information | |
|---|---|
| ZINC ID | ZINC000084712957 |
| Molecular Weight (Da) | 413 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1 |
| Molecular Formula | C21Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.9 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 2.817 |
| Activity (Ki) in nM | 8.71 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.90929836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.77 |
| Xlogp3 | 2.96 |
| Wlogp | 2.41 |
| Mlogp | 2.14 |
| Silicos-it log p | 2.74 |
| Consensus log p | 2.8 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 1.47E-02 |
| Esol solubility (mol/l) | 3.55E-05 |
| Esol class | Moderately |
| Ali log s | -3.87 |
| Ali solubility (mg/ml) | 5.59E-02 |
| Ali solubility (mol/l) | 1.35E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 1.14E-03 |
| Silicos-it solubility (mol/l) | 2.75E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.72 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.875 |
| Logd | 3.009 |
| Logp | 2.996 |
| F (20%) | 0.027 |
| F (30%) | 0.104 |
| Mdck | 1.40E-05 |
| Ppb | 0.7531 |
| Vdss | 1.454 |
| Fu | 0.2491 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.168 |
| Cyp2c19-inh | 0.319 |
| Cyp2c19-sub | 0.831 |
| Cl | 7.414 |
| T12 | 0.061 |
| H-ht | 0.959 |
| Dili | 0.947 |
| Roa | 0.081 |
| Fdamdd | 0.95 |
| Skinsen | 0.401 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.157 |
| Bcf | 1.67 |
| Igc50 | 3.171 |
| Lc50 | 4.745 |
| Lc50dm | 4.29 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.833 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.146 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.084 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.285 |
| Sr-p53 | 0.753 |
| Vol | 400.516 |
| Dense | 1.029 |
| Flex | 27 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.658 |
| Fsp3 | 3.09 |
| Mce-18 | 0.476 |
| Natural product-likeness | 91.419 |
| Alarm nmr | -1.25 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |