| General Information | |
|---|---|
| ZINC ID | ZINC000084712951 |
| Molecular Weight (Da) | 383 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CC3)c2n1 |
| Molecular Formula | C20Cl1N6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.501 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.528 |
| Activity (Ki) in nM | 4.074 |
| Polar Surface Area (PSA) | 50.08 |
| 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 | 0.9041903 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.88 |
| Xlogp3 | 3.47 |
| Wlogp | 2.72 |
| Mlogp | 2.72 |
| Silicos-it log p | 2.93 |
| Consensus log p | 3.14 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 9.33E-03 |
| Esol solubility (mol/l) | 2.44E-05 |
| Esol class | Moderately |
| Ali log s | -4.2 |
| Ali solubility (mg/ml) | 2.40E-02 |
| Ali solubility (mol/l) | 6.26E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 1.04E-03 |
| Silicos-it solubility (mol/l) | 2.72E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.17 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.806 |
| Logd | 3.413 |
| Logp | 3.547 |
| F (20%) | 0.008 |
| F (30%) | 0.004 |
| Mdck | 1.39E-05 |
| Ppb | 0.7573 |
| Vdss | 1.442 |
| Fu | 0.2647 |
| Cyp1a2-inh | 0.64 |
| Cyp1a2-sub | 0.643 |
| Cyp2c19-inh | 0.462 |
| Cyp2c19-sub | 0.899 |
| Cl | 7.417 |
| T12 | 0.043 |
| H-ht | 0.876 |
| Dili | 0.925 |
| Roa | 0.763 |
| Fdamdd | 0.649 |
| Skinsen | 0.33 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.161 |
| Bcf | 1.921 |
| Igc50 | 3.266 |
| Lc50 | 4.731 |
| Lc50dm | 4.588 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.83 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.15 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.047 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.203 |
| Sr-p53 | 0.71 |
| Vol | 374.43 |
| Dense | 1.021 |
| Flex | 25 |
| Nstereo | 0.12 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.693 |
| Fsp3 | 2.467 |
| Mce-18 | 0.45 |
| Natural product-likeness | 64.552 |
| Alarm nmr | -1.471 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |