| General Information | |
|---|---|
| ZINC ID | ZINC000013472855 |
| Molecular Weight (Da) | 367 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(C2CCCCC2)c1-c1ccccc1 |
| Molecular Formula | C22N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.778 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.97 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.0322808 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.07 |
| Xlogp3 | 4.66 |
| Wlogp | 4.11 |
| Mlogp | 3.61 |
| Silicos-it log p | 3.26 |
| Consensus log p | 3.94 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 0.0035 |
| Esol solubility (mol/l) | 0.00000956 |
| Esol class | Moderately |
| Ali log s | -5.44 |
| Ali solubility (mg/ml) | 0.00133 |
| Ali solubility (mol/l) | 0.00000363 |
| Ali class | Moderately |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00138 |
| Silicos-it solubility (mol/l) | 0.00000377 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.715 |
| Logd | 3.971 |
| Logp | 4.227 |
| F (20%) | 0.01 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.58% |
| Vdss | 1.237 |
| Fu | 2.14% |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.484 |
| Cyp2c19-inh | 0.747 |
| Cyp2c19-sub | 0.832 |
| Cl | 9.681 |
| T12 | 0.025 |
| H-ht | 0.883 |
| Dili | 0.711 |
| Roa | 0.949 |
| Fdamdd | 0.3 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.933 |
| Bcf | 1.19 |
| Igc50 | 4.286 |
| Lc50 | 4.848 |
| Lc50dm | 5.382 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.674 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.528 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.031 |
| Sr-hse | 0.174 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.874 |
| Vol | 391.801 |
| Dense | 0.935 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.867 |
| Synth | 2.475 |
| Fsp3 | 0.545 |
| Mce-18 | 52.941 |
| Natural product-likeness | -1.021 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |