| General Information | |
|---|---|
| ZINC ID | ZINC000071329195 |
| Molecular Weight (Da) | 374 |
| SMILES | CC(C)CCC(=O)N1CCCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.019 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.66 |
| Activity (Ki) in nM | 95.499 |
| 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 | 0.75575751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.94 |
| Xlogp3 | 4.03 |
| Wlogp | 3.53 |
| Mlogp | 3.32 |
| Silicos-it log p | 3.48 |
| Consensus log p | 3.66 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.74E-02 |
| Esol solubility (mol/l) | 4.66E-05 |
| Esol class | Moderately |
| Ali log s | -4.84 |
| Ali solubility (mg/ml) | 5.41E-03 |
| Ali solubility (mol/l) | 1.45E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.19 |
| Silicos-it solubility (mg/ml) | 2.40E-03 |
| Silicos-it solubility (mol/l) | 6.41E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 3 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.318 |
| Logd | 4.141 |
| Logp | 4.361 |
| F (20%) | 0.975 |
| F (30%) | 0.023 |
| Mdck | 1.29E-05 |
| Ppb | 0.9467 |
| Vdss | 1.15 |
| Fu | 0.0643 |
| Cyp1a2-inh | 0.061 |
| Cyp1a2-sub | 0.592 |
| Cyp2c19-inh | 0.662 |
| Cyp2c19-sub | 0.872 |
| Cl | 4.665 |
| T12 | 0.259 |
| H-ht | 0.334 |
| Dili | 0.263 |
| Roa | 0.73 |
| Fdamdd | 0.098 |
| Skinsen | 0.444 |
| Ec | 0.003 |
| Ei | 0.07 |
| Respiratory | 0.016 |
| Bcf | 0.831 |
| Igc50 | 3.133 |
| Lc50 | 4.151 |
| Lc50dm | 4.153 |
| Nr-ar | 0.365 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.468 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.297 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.475 |
| Sr-p53 | 0.039 |
| Vol | 409.344 |
| Dense | 0.912 |
| Flex | 15 |
| Nstereo | 0.533 |
| 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 | 0.845 |
| Fsp3 | 2.066 |
| Mce-18 | 0.636 |
| Natural product-likeness | 36.444 |
| Alarm nmr | -1.442 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |