| General Information | |
|---|---|
| ZINC ID | ZINC000071296540 |
| Molecular Weight (Da) | 386 |
| SMILES | CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)CC3CCCC3)CC2)cc1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.818 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.744 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 52.65 |
| 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 | 0.72830402 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.72 |
| Xlogp3 | 4.54 |
| Wlogp | 3.68 |
| Mlogp | 3.54 |
| Silicos-it log p | 3.41 |
| Consensus log p | 3.78 |
| Esol log s | -4.79 |
| Esol solubility (mg/ml) | 6.29E-03 |
| Esol solubility (mol/l) | 1.63E-05 |
| Esol class | Moderately |
| Ali log s | -5.37 |
| Ali solubility (mg/ml) | 1.65E-03 |
| Ali solubility (mol/l) | 4.29E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.11 |
| Silicos-it solubility (mg/ml) | 2.97E-03 |
| Silicos-it solubility (mol/l) | 7.69E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.745 |
| Logd | 4.004 |
| Logp | 4.575 |
| F (20%) | 0.974 |
| F (30%) | 0.295 |
| Mdck | 1.22E-05 |
| Ppb | 0.9472 |
| Vdss | 0.908 |
| Fu | 0.0428 |
| Cyp1a2-inh | 0.056 |
| Cyp1a2-sub | 0.663 |
| Cyp2c19-inh | 0.671 |
| Cyp2c19-sub | 0.75 |
| Cl | 4.148 |
| T12 | 0.138 |
| H-ht | 0.574 |
| Dili | 0.318 |
| Roa | 0.853 |
| Fdamdd | 0.394 |
| Skinsen | 0.724 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.023 |
| Bcf | 1.026 |
| Igc50 | 3.696 |
| Lc50 | 4.739 |
| Lc50dm | 4.624 |
| Nr-ar | 0.288 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.48 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.765 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.173 |
| Sr-mmp | 0.602 |
| Sr-p53 | 0.078 |
| Vol | 418.083 |
| Dense | 0.922 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.825 |
| Fsp3 | 2.107 |
| Mce-18 | 0.652 |
| Natural product-likeness | 48 |
| Alarm nmr | -1.468 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |