| General Information | |
|---|---|
| ZINC ID | ZINC000003573078 |
| Molecular Weight (Da) | 335 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)c2ccccc2)c2ccccc21 |
| Molecular Formula | C20N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.086 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 3.883 |
| Activity (Ki) in nM | 239.883 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00875639 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.64 |
| Xlogp3 | 4.69 |
| Wlogp | 2.98 |
| Mlogp | 2.83 |
| Silicos-it log p | 3.81 |
| Consensus log p | 3.39 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.00573 |
| Esol solubility (mol/l) | 0.0000171 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 0.000646 |
| Ali solubility (mol/l) | 0.00000193 |
| Ali class | Moderately |
| Silicos-it logsw | -6.7 |
| Silicos-it solubility (mg/ml) | 0.0000668 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.02 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.107 |
| Logd | 4.109 |
| Logp | 4.701 |
| F (20%) | 0.016 |
| F (30%) | 0.387 |
| Mdck | 1.84E-05 |
| Ppb | 0.9976 |
| Vdss | 0.832 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.87 |
| Cyp1a2-sub | 0.279 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.299 |
| Cl | 1.334 |
| T12 | 0.215 |
| H-ht | 0.258 |
| Dili | 0.772 |
| Roa | 0.07 |
| Fdamdd | 0.14 |
| Skinsen | 0.205 |
| Ec | 0.003 |
| Ei | 0.08 |
| Respiratory | 0.797 |
| Bcf | 0.991 |
| Igc50 | 4.459 |
| Lc50 | 5.428 |
| Lc50dm | 4.359 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.744 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.107 |
| Sr-are | 0.713 |
| Sr-atad5 | 0.765 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.668 |
| Sr-p53 | 0.036 |
| Vol | 355.649 |
| Dense | 0.942 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.48 |
| Synth | 2.45 |
| Fsp3 | 0.25 |
| Mce-18 | 16 |
| Natural product-likeness | -0.866 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |