| General Information | |
|---|---|
| ZINC ID | ZINC000147455840 |
| Molecular Weight (Da) | 349 |
| SMILES | O=C(Nc1nc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN1C1CCOCC1 |
| Molecular Formula | C17Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.745 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 1.782 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 70.25 |
| 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 | 0.906443 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 2.25 |
| Xlogp3 | 2.62 |
| Wlogp | 2.23 |
| Mlogp | 1.92 |
| Silicos-it log p | 2.61 |
| Consensus log p | 2.33 |
| Esol log s | -3.67 |
| Esol solubility (mg/ml) | 7.51E-02 |
| Esol solubility (mol/l) | 2.15E-04 |
| Esol class | Soluble |
| Ali log s | -3.75 |
| Ali solubility (mg/ml) | 6.27E-02 |
| Ali solubility (mol/l) | 1.80E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.6 |
| Silicos-it solubility (mg/ml) | 8.72E-03 |
| Silicos-it solubility (mol/l) | 2.50E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.57 |
| 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 | 0 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.748 |
| Logd | 2.545 |
| Logp | 2.203 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 1.07E-05 |
| Ppb | 0.6431 |
| Vdss | 2.674 |
| Fu | 0.3489 |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.181 |
| Cyp2c19-sub | 0.055 |
| Cl | 6.945 |
| T12 | 0.837 |
| H-ht | 0.988 |
| Dili | 0.644 |
| Roa | 0.824 |
| Fdamdd | 0.941 |
| Skinsen | 0.149 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.954 |
| Bcf | 0.193 |
| Igc50 | 2.116 |
| Lc50 | 3.024 |
| Lc50dm | 5.584 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.223 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.327 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.175 |
| Sr-p53 | 0.123 |
| Vol | 331.959 |
| Dense | 1.049 |
| Flex | 23 |
| Nstereo | 0.13 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.874 |
| Fsp3 | 3.463 |
| Mce-18 | 0.529 |
| Natural product-likeness | 73.846 |
| Alarm nmr | -1.276 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |