| General Information | |
|---|---|
| ZINC ID | ZINC000045245613 |
| Molecular Weight (Da) | 341 |
| SMILES | Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCC3)c12 |
| Molecular Formula | C18Cl1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.196 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 2.995 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 61.02 |
| 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 | 0.96342694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.31 |
| Xlogp3 | 3.44 |
| Wlogp | 3.73 |
| Mlogp | 2.33 |
| Silicos-it log p | 3.83 |
| Consensus log p | 3.13 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 1.64E-02 |
| Esol solubility (mol/l) | 4.80E-05 |
| Esol class | Moderately |
| Ali log s | -4.4 |
| Ali solubility (mg/ml) | 1.35E-02 |
| Ali solubility (mol/l) | 3.96E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.57 |
| Silicos-it solubility (mg/ml) | 9.28E-05 |
| Silicos-it solubility (mol/l) | 2.72E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.088 |
| Logd | 3.441 |
| Logp | 3.871 |
| F (20%) | 0.01 |
| F (30%) | 0.006 |
| Mdck | 6.80E-06 |
| Ppb | 0.9693 |
| Vdss | 1.598 |
| Fu | 0.041 |
| Cyp1a2-inh | 0.91 |
| Cyp1a2-sub | 0.822 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.014 |
| T12 | 0.654 |
| H-ht | 0.957 |
| Dili | 0.907 |
| Roa | 0.87 |
| Fdamdd | 0.913 |
| Skinsen | 0.779 |
| Ec | 0.004 |
| Ei | 0.066 |
| Respiratory | 0.835 |
| Bcf | 0.543 |
| Igc50 | 3.433 |
| Lc50 | 4.905 |
| Lc50dm | 5.648 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.083 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.113 |
| Sr-are | 0.634 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.574 |
| Sr-mmp | 0.752 |
| Sr-p53 | 0.369 |
| Vol | 332.555 |
| Dense | 1.023 |
| Flex | 22 |
| Nstereo | 0.136 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.736 |
| Fsp3 | 2.95 |
| Mce-18 | 0.222 |
| Natural product-likeness | 47.727 |
| Alarm nmr | -1.189 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |