| General Information | |
|---|---|
| ZINC ID | ZINC000062225211 |
| Molecular Weight (Da) | 364 |
| SMILES | CCCCC1=NN(C(=O)NC(C)(C)c2ccccc2)C[C@@H]1c1ccccc1 |
| Molecular Formula | C23N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.293 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.281 |
| Activity (Ki) in nM | 35.481 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.2 |
| Xlogp3 | 4.49 |
| Wlogp | 4.41 |
| Mlogp | 4.27 |
| Silicos-it log p | 4.73 |
| Consensus log p | 4.42 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 0.00687 |
| Esol solubility (mol/l) | 0.0000189 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00258 |
| Ali solubility (mol/l) | 0.00000709 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.00002 |
| Silicos-it solubility (mol/l) | 5.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.885 |
| Logd | 4.517 |
| Logp | 5.229 |
| F (20%) | 0.006 |
| F (30%) | 0.002 |
| Mdck | 3.23E-05 |
| Ppb | 0.9465 |
| Vdss | 0.942 |
| Fu | 0.0626 |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.468 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.934 |
| Cl | 1.227 |
| T12 | 0.121 |
| H-ht | 0.209 |
| Dili | 0.969 |
| Roa | 0.096 |
| Fdamdd | 0.028 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.881 |
| Bcf | 0.824 |
| Igc50 | 4.14 |
| Lc50 | 5.32 |
| Lc50dm | 4.157 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.381 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.749 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.126 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.225 |
| Sr-mmp | 0.891 |
| Sr-p53 | 0.022 |
| Vol | 401.384 |
| Dense | 0.905 |
| Flex | 0.444 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.746 |
| Synth | 3.021 |
| Fsp3 | 0.391 |
| Mce-18 | 56.25 |
| Natural product-likeness | -0.557 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |