| General Information | |
|---|---|
| ZINC ID | ZINC000095578928 |
| Molecular Weight (Da) | 388 |
| SMILES | Cc1cc(C2=NN(C(=O)NC3CCCCC3)C[C@H]2C2CCCC2)ccc1Cl |
| Molecular Formula | C22Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.376 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 6.575 |
| Activity (Ki) in nM | 3630.781 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 1.04707777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.31 |
| Xlogp3 | 6.04 |
| Wlogp | 4.76 |
| Mlogp | 4.77 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.96 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 5.06E-04 |
| Esol solubility (mol/l) | 1.30E-06 |
| Esol class | Moderately |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 6.78E-05 |
| Ali solubility (mol/l) | 1.75E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.9 |
| Silicos-it solubility (mg/ml) | 4.93E-04 |
| Silicos-it solubility (mol/l) | 1.27E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.702 |
| Logd | 4.846 |
| Logp | 6.401 |
| F (20%) | 0.857 |
| F (30%) | 0.013 |
| Mdck | 2.47E-05 |
| Ppb | 0.9811 |
| Vdss | 0.841 |
| Fu | 0.0201 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.483 |
| Cl | 2.004 |
| T12 | 0.028 |
| H-ht | 0.492 |
| Dili | 0.893 |
| Roa | 0.227 |
| Fdamdd | 0.272 |
| Skinsen | 0.278 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.699 |
| Bcf | 1.361 |
| Igc50 | 5.026 |
| Lc50 | 5.885 |
| Lc50dm | 5.149 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.808 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.73 |
| Sr-are | 0.412 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.724 |
| Sr-mmp | 0.906 |
| Sr-p53 | 0.837 |
| Vol | 398.652 |
| Dense | 0.971 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.729 |
| Fsp3 | 3.096 |
| Mce-18 | 0.636 |
| Natural product-likeness | 78.167 |
| Alarm nmr | -0.885 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |