| General Information | |
|---|---|
| ZINC ID | ZINC000095593406 |
| Molecular Weight (Da) | 378 |
| SMILES | Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2Cc1ccccc1 |
| Molecular Formula | C22N4O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.504 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.333 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.03517878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.25 |
| Xlogp3 | 3.53 |
| Wlogp | 3.15 |
| Mlogp | 2.66 |
| Silicos-it log p | 3.17 |
| Consensus log p | 3.15 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 0.0126 |
| Esol solubility (mol/l) | 0.0000334 |
| Esol class | Moderately |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 0.00825 |
| Ali solubility (mol/l) | 0.0000218 |
| Ali class | Moderately |
| Silicos-it logsw | -5.87 |
| Silicos-it solubility (mg/ml) | 0.000513 |
| Silicos-it solubility (mol/l) | 0.00000136 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.1 |
| 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 | 2 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.294 |
| Logd | 3.147 |
| Logp | 3.07 |
| F (20%) | 0.004 |
| F (30%) | 0.07 |
| Mdck | 2.18E-05 |
| Ppb | 0.9076 |
| Vdss | 2.028 |
| Fu | 0.0703 |
| Cyp1a2-inh | 0.654 |
| Cyp1a2-sub | 0.524 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.358 |
| Cl | 6.313 |
| T12 | 0.065 |
| H-ht | 0.373 |
| Dili | 0.47 |
| Roa | 0.034 |
| Fdamdd | 0.831 |
| Skinsen | 0.104 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.075 |
| Bcf | 0.666 |
| Igc50 | 3.292 |
| Lc50 | 3.263 |
| Lc50dm | 4.318 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.321 |
| Nr-aromatase | 0.393 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.305 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.1 |
| Sr-mmp | 0.248 |
| Sr-p53 | 0.031 |
| Vol | 395.318 |
| Dense | 0.957 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.758 |
| Synth | 2.4 |
| Fsp3 | 0.409 |
| Mce-18 | 52.516 |
| Natural product-likeness | -1.285 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |