| General Information | |
|---|---|
| ZINC ID | ZINC000072317522 |
| Molecular Weight (Da) | 449 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1 |
| Molecular Formula | C20Cl1N6O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.356 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.637 |
| Activity (Ki) in nM | 20.417 |
| Polar Surface Area (PSA) | 92.6 |
| 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 | 1.018844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.41 |
| Xlogp3 | 2.32 |
| Wlogp | 2.57 |
| Mlogp | 1.79 |
| Silicos-it log p | 2.09 |
| Consensus log p | 2.44 |
| Esol log s | -4.13 |
| Esol solubility (mg/ml) | 3.37E-02 |
| Esol solubility (mol/l) | 7.50E-05 |
| Esol class | Moderately |
| Ali log s | -3.9 |
| Ali solubility (mg/ml) | 5.61E-02 |
| Ali solubility (mol/l) | 1.25E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.03 |
| Silicos-it solubility (mg/ml) | 4.20E-04 |
| Silicos-it solubility (mol/l) | 9.35E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.39 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.126 |
| Logd | 2.067 |
| Logp | 1.414 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 1.46E-05 |
| Ppb | 0.7164 |
| Vdss | 1.617 |
| Fu | 0.3825 |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.203 |
| Cyp2c19-inh | 0.078 |
| Cyp2c19-sub | 0.793 |
| Cl | 5.481 |
| T12 | 0.111 |
| H-ht | 0.942 |
| Dili | 0.968 |
| Roa | 0.139 |
| Fdamdd | 0.284 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.138 |
| Bcf | 0.556 |
| Igc50 | 2.202 |
| Lc50 | 3.312 |
| Lc50dm | 3.697 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.076 |
| Nr-aromatase | 0.002 |
| Nr-er | 0.045 |
| Nr-er-lbd | 0.237 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.746 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.046 |
| Sr-p53 | 0.568 |
| Vol | 419.076 |
| Dense | 1.069 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.591 |
| Fsp3 | 2.608 |
| Mce-18 | 0.45 |
| Natural product-likeness | 56.897 |
| Alarm nmr | -1.677 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |