| General Information | |
|---|---|
| ZINC ID | ZINC000084691038 |
| Molecular Weight (Da) | 454 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1 |
| Molecular Formula | C23Cl1N7O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.476 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 2.692 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 70.39 |
| 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 | 0.79249239 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.95 |
| Xlogp3 | 2.51 |
| Wlogp | 1.69 |
| Mlogp | 2.1 |
| Silicos-it log p | 2.72 |
| Consensus log p | 2.59 |
| Esol log s | -4.25 |
| Esol solubility (mg/ml) | 2.54E-02 |
| Esol solubility (mol/l) | 5.59E-05 |
| Esol class | Moderately |
| Ali log s | -3.63 |
| Ali solubility (mg/ml) | 1.05E-01 |
| Ali solubility (mol/l) | 2.32E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 4.09E-04 |
| Silicos-it solubility (mol/l) | 9.02E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.162 |
| Logd | 2.601 |
| Logp | 2.302 |
| F (20%) | 0.052 |
| F (30%) | 0.003 |
| Mdck | 1.18E-05 |
| Ppb | 0.772 |
| Vdss | 1.508 |
| Fu | 0.312 |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.393 |
| Cyp2c19-inh | 0.501 |
| Cyp2c19-sub | 0.78 |
| Cl | 6.455 |
| T12 | 0.107 |
| H-ht | 0.929 |
| Dili | 0.915 |
| Roa | 0.772 |
| Fdamdd | 0.386 |
| Skinsen | 0.307 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.217 |
| Bcf | 1.238 |
| Igc50 | 2.229 |
| Lc50 | 3.272 |
| Lc50dm | 4.292 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.81 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.193 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.142 |
| Sr-p53 | 0.548 |
| Vol | 443.469 |
| Dense | 1.022 |
| Flex | 28 |
| Nstereo | 0.179 |
| 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 | 0.591 |
| Fsp3 | 2.64 |
| Mce-18 | 0.478 |
| Natural product-likeness | 65.118 |
| Alarm nmr | -1.621 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |