| General Information | |
|---|---|
| ZINC ID | ZINC000058591130 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCCC1=NN(C(=O)NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@H]1c1ccccc1 |
| Molecular Formula | C25N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.688 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.894 |
| Activity (Ki) in nM | 15.4882 |
| 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 | 0.889 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.76 |
| Xlogp3 | 5.9 |
| Wlogp | 5.04 |
| Mlogp | 4.92 |
| Silicos-it log p | 5.22 |
| Consensus log p | 5.17 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.0000027 |
| Esol class | Moderately |
| Ali log s | -6.61 |
| Ali solubility (mg/ml) | 0.0000966 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.71 |
| Silicos-it solubility (mg/ml) | 0.0000764 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 6.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.192 |
| Logd | 5.528 |
| Logp | 6.945 |
| F (20%) | 0.971 |
| F (30%) | 0.854 |
| Mdck | - |
| Ppb | 92.04% |
| Vdss | 1.175 |
| Fu | 7.33% |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.907 |
| Cl | 3.812 |
| T12 | 0.053 |
| H-ht | 0.338 |
| Dili | 0.868 |
| Roa | 0.081 |
| Fdamdd | 0.9 |
| Skinsen | 0.328 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.871 |
| Bcf | 1.183 |
| Igc50 | 4.847 |
| Lc50 | 6.441 |
| Lc50dm | 5.414 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.119 |
| Nr-aromatase | 0.074 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.26 |
| Sr-are | 0.06 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.367 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.102 |
| Vol | 435.328 |
| Dense | 0.908 |
| Flex | 0.45 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.582 |
| Synth | 4.577 |
| Fsp3 | 0.68 |
| Mce-18 | 78.857 |
| Natural product-likeness | 0.563 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |