| General Information | |
|---|---|
| ZINC ID | ZINC000100286969 |
| Molecular Weight (Da) | 321 |
| SMILES | CCCCN1C(=O)/C(=NNC(=O)c2ccccc2)c2ccccc21 |
| Molecular Formula | C19N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.485 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.426 |
| Activity (Ki) in nM | 19.498 |
| Polar Surface Area (PSA) | 61.77 |
| 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 | 1.00735938 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.21 |
| Ilogp | 2.42 |
| Xlogp3 | 4.15 |
| Wlogp | 2.59 |
| Mlogp | 2.61 |
| Silicos-it log p | 3.42 |
| Consensus log p | 3.04 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 1.22E-02 |
| Esol solubility (mol/l) | 3.79E-05 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 2.25E-03 |
| Ali solubility (mol/l) | 7.00E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 1.60E-04 |
| Silicos-it solubility (mol/l) | 4.97E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 1 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.926 |
| Logd | 3.905 |
| Logp | 4.183 |
| F (20%) | 0.013 |
| F (30%) | 0.453 |
| Mdck | 1.97E-05 |
| Ppb | 0.9963 |
| Vdss | 0.697 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.898 |
| Cyp1a2-sub | 0.302 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.36 |
| Cl | 1.25 |
| T12 | 0.284 |
| H-ht | 0.258 |
| Dili | 0.788 |
| Roa | 0.076 |
| Fdamdd | 0.116 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.074 |
| Respiratory | 0.796 |
| Bcf | 0.869 |
| Igc50 | 4.217 |
| Lc50 | 5.198 |
| Lc50dm | 4.247 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.682 |
| Nr-er-lbd | 0.084 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.681 |
| Sr-atad5 | 0.744 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.642 |
| Sr-p53 | 0.028 |
| Vol | 338.353 |
| Dense | 0.949 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.666 |
| Fsp3 | 2.451 |
| Mce-18 | 0.211 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.947 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |