| General Information | |
|---|---|
| ZINC ID | ZINC000040424514 |
| Molecular Weight (Da) | 345 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)C(C)(C)C)c2ccc(OC)cc21 |
| Molecular Formula | C19N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.079 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 3.748 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.59757971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 2.92 |
| Xlogp3 | 4.4 |
| Wlogp | 2.72 |
| Mlogp | 2.03 |
| Silicos-it log p | 3.62 |
| Consensus log p | 3.14 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 1.36E-02 |
| Esol solubility (mol/l) | 3.95E-05 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 8.52E-04 |
| Ali solubility (mol/l) | 2.47E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.51 |
| Silicos-it solubility (mg/ml) | 1.06E-03 |
| Silicos-it solubility (mol/l) | 3.05E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.43 |
| Logd | 4.086 |
| Logp | 4.983 |
| F (20%) | 0.974 |
| F (30%) | 0.924 |
| Mdck | 1.84E-05 |
| Ppb | 0.9963 |
| Vdss | 3.936 |
| Fu | 0.0208 |
| Cyp1a2-inh | 0.728 |
| Cyp1a2-sub | 0.948 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.899 |
| Cl | 2.003 |
| T12 | 0.149 |
| H-ht | 0.136 |
| Dili | 0.418 |
| Roa | 0.09 |
| Fdamdd | 0.711 |
| Skinsen | 0.132 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.867 |
| Bcf | 1.376 |
| Igc50 | 4.351 |
| Lc50 | 5.587 |
| Lc50dm | 4.91 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.974 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.691 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.029 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.377 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.649 |
| Sr-p53 | 0.03 |
| Vol | 363.609 |
| Dense | 0.949 |
| Flex | 12 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.577 |
| Fsp3 | 2.896 |
| Mce-18 | 0.526 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.617 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |