| General Information | |
|---|---|
| ZINC ID | ZINC000045244974 |
| Molecular Weight (Da) | 371 |
| SMILES | Cc1c[nH]c2c(Nc3ccccc3Cl)ncc(C(=O)N3CCOCC3)c12 |
| Molecular Formula | C19Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.374 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.801 |
| Activity (Ki) in nM | 123.027 |
| 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 | 0.94433301 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.76 |
| Xlogp3 | 2.93 |
| Wlogp | 3.36 |
| Mlogp | 1.74 |
| Silicos-it log p | 3.66 |
| Consensus log p | 2.89 |
| Esol log s | -4.15 |
| Esol solubility (mg/ml) | 2.64E-02 |
| Esol solubility (mol/l) | 7.11E-05 |
| Esol class | Moderately |
| Ali log s | -4.07 |
| Ali solubility (mg/ml) | 3.18E-02 |
| Ali solubility (mol/l) | 8.57E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 1.01E-04 |
| Silicos-it solubility (mol/l) | 2.74E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.341 |
| Logd | 3.092 |
| Logp | 3.139 |
| F (20%) | 0.028 |
| F (30%) | 0.199 |
| Mdck | 8.70E-06 |
| Ppb | 0.9323 |
| Vdss | 1.297 |
| Fu | 0.0905 |
| Cyp1a2-inh | 0.862 |
| Cyp1a2-sub | 0.785 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.085 |
| Cl | 4.673 |
| T12 | 0.699 |
| H-ht | 0.942 |
| Dili | 0.947 |
| Roa | 0.954 |
| Fdamdd | 0.871 |
| Skinsen | 0.572 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.595 |
| Bcf | 0.299 |
| Igc50 | 2.631 |
| Lc50 | 4.581 |
| Lc50dm | 5.57 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.975 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.089 |
| Nr-er-lbd | 0.173 |
| Nr-ppar-gamma | 0.137 |
| Sr-are | 0.614 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.438 |
| Sr-mmp | 0.697 |
| Sr-p53 | 0.135 |
| Vol | 358.641 |
| Dense | 1.032 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.727 |
| Fsp3 | 2.963 |
| Mce-18 | 0.263 |
| Natural product-likeness | 49 |
| Alarm nmr | -1.225 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |