| General Information | |
|---|---|
| ZINC ID | ZINC000040379607 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCCCCN1C(=O)/C(=NNC(=O)c2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C25N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.137 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.247 |
| Activity (Ki) in nM | 204.174 |
| 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 | 0.99285614 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.3 |
| Xlogp3 | 6.48 |
| Wlogp | 4.52 |
| Mlogp | 3.73 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.66 |
| Esol log s | -6.27 |
| Esol solubility (mg/ml) | 2.17E-04 |
| Esol solubility (mol/l) | 5.42E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.57 |
| Ali solubility (mg/ml) | 1.07E-05 |
| Ali solubility (mol/l) | 2.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 7.39E-07 |
| Silicos-it solubility (mol/l) | 1.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.57 |
| Logd | 4.699 |
| Logp | 6.409 |
| F (20%) | 0.197 |
| F (30%) | 0.922 |
| Mdck | 1.23E-05 |
| Ppb | 1.0054 |
| Vdss | 1.21 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.684 |
| Cyp1a2-sub | 0.208 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.121 |
| Cl | 1.459 |
| T12 | 0.04 |
| H-ht | 0.741 |
| Dili | 0.902 |
| Roa | 0.078 |
| Fdamdd | 0.402 |
| Skinsen | 0.473 |
| Ec | 0.003 |
| Ei | 0.086 |
| Respiratory | 0.502 |
| Bcf | 1.868 |
| Igc50 | 5.11 |
| Lc50 | 5.92 |
| Lc50dm | 5.269 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.967 |
| Nr-aromatase | 0.338 |
| Nr-er | 0.875 |
| Nr-er-lbd | 0.353 |
| Nr-ppar-gamma | 0.64 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.832 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.871 |
| Sr-p53 | 0.22 |
| Vol | 428.3 |
| Dense | 0.932 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.268 |
| Fsp3 | 2.548 |
| Mce-18 | 0.24 |
| Natural product-likeness | 21 |
| Alarm nmr | -0.739 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |