| General Information | |
|---|---|
| ZINC ID | ZINC000095593344 |
| Molecular Weight (Da) | 390 |
| SMILES | COc1ccc(NC(=O)c2ccnc3ccccc23)c(C(=O)NCC2CCC2)n1 |
| Molecular Formula | C22N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.502 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.089 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 93.21 |
| 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 | 0.919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.09 |
| Xlogp3 | 3.71 |
| Wlogp | 3.23 |
| Mlogp | 1.68 |
| Silicos-it log p | 3.29 |
| Consensus log p | 3 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 0.013 |
| Esol solubility (mol/l) | 0.0000332 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 0.00171 |
| Ali solubility (mol/l) | 0.00000438 |
| Ali class | Moderately |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 0.0000254 |
| Silicos-it solubility (mol/l) | 0.00000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 3 |
| Synthetic accessibility | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.525 |
| Logd | 3.496 |
| Logp | 4.202 |
| F (20%) | 0.009 |
| F (30%) | 0.964 |
| Mdck | 1.16E-05 |
| Ppb | 0.9585 |
| Vdss | 1.387 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.715 |
| Cyp1a2-sub | 0.645 |
| Cyp2c19-inh | 0.773 |
| Cyp2c19-sub | 0.165 |
| Cl | 2.071 |
| T12 | 0.108 |
| H-ht | 0.957 |
| Dili | 0.945 |
| Roa | 0.673 |
| Fdamdd | 0.3 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.818 |
| Bcf | 1.17 |
| Igc50 | 3.928 |
| Lc50 | 4.88 |
| Lc50dm | 5.779 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.783 |
| Nr-er | 0.141 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.292 |
| Sr-are | 0.723 |
| Sr-atad5 | 0.519 |
| Sr-hse | 0.506 |
| Sr-mmp | 0.519 |
| Sr-p53 | 0.781 |
| Vol | 398.835 |
| Dense | 0.978 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.673 |
| Synth | 2.275 |
| Fsp3 | 0.273 |
| Mce-18 | 48 |
| Natural product-likeness | -1.341 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |