| General Information | |
|---|---|
| ZINC ID | ZINC000040379925 |
| Molecular Weight (Da) | 390 |
| SMILES | O=C(Cc1ccccc1)N/N=C1C(=O)N(CCC2CCCCC2)c2ccccc21 |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.583 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.71 |
| Activity (Ki) in nM | 1230.27 |
| 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 | 1.02067256 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.8 |
| Xlogp3 | 5.93 |
| Wlogp | 3.69 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.61 |
| Consensus log p | 4.29 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.00057 |
| Esol solubility (mol/l) | 0.00000146 |
| Esol class | Moderately |
| Ali log s | -7 |
| Ali solubility (mg/ml) | 0.0000388 |
| Ali solubility (mol/l) | 9.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 0.0000193 |
| Silicos-it solubility (mol/l) | 4.94E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| 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 | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.884 |
| Logd | 4.497 |
| Logp | 5.714 |
| F (20%) | 0.942 |
| F (30%) | 0.679 |
| Mdck | - |
| Ppb | 100.00% |
| Vdss | 1.063 |
| Fu | 0.63% |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.328 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.207 |
| Cl | 1.766 |
| T12 | 0.131 |
| H-ht | 0.424 |
| Dili | 0.34 |
| Roa | 0.444 |
| Fdamdd | 0.761 |
| Skinsen | 0.35 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.877 |
| Bcf | 2.138 |
| Igc50 | 4.857 |
| Lc50 | 5.702 |
| Lc50dm | 4.689 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.639 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.699 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.474 |
| Sr-hse | 0.265 |
| Sr-mmp | 0.593 |
| Sr-p53 | 0.019 |
| Vol | 416.277 |
| Dense | 0.935 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.512 |
| Synth | 2.634 |
| Fsp3 | 0.375 |
| Mce-18 | 47.273 |
| Natural product-likeness | -0.693 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |