| General Information | |
|---|---|
| ZINC ID | ZINC000071330676 |
| Molecular Weight (Da) | 372 |
| SMILES | CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCC3)CC2)cc1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.243 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.499 |
| Activity (Ki) in nM | 169.824 |
| 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 | 0.76446294 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.78 |
| Xlogp3 | 3.95 |
| Wlogp | 3.29 |
| Mlogp | 3.32 |
| Silicos-it log p | 3.02 |
| Consensus log p | 3.47 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 1.48E-02 |
| Esol solubility (mol/l) | 3.98E-05 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 6.52E-03 |
| Ali solubility (mol/l) | 1.75E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.72 |
| Silicos-it solubility (mg/ml) | 7.08E-03 |
| Silicos-it solubility (mol/l) | 1.91E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| 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 | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.463 |
| Logd | 3.798 |
| Logp | 4.179 |
| F (20%) | 0.892 |
| F (30%) | 0.081 |
| Mdck | 1.28E-05 |
| Ppb | 0.9517 |
| Vdss | 0.98 |
| Fu | 0.0342 |
| Cyp1a2-inh | 0.051 |
| Cyp1a2-sub | 0.796 |
| Cyp2c19-inh | 0.608 |
| Cyp2c19-sub | 0.87 |
| Cl | 3.363 |
| T12 | 0.244 |
| H-ht | 0.251 |
| Dili | 0.45 |
| Roa | 0.89 |
| Fdamdd | 0.129 |
| Skinsen | 0.623 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.195 |
| Bcf | 0.802 |
| Igc50 | 3.552 |
| Lc50 | 4.546 |
| Lc50dm | 4.333 |
| Nr-ar | 0.444 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.647 |
| Nr-aromatase | 0.233 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.773 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.19 |
| Sr-mmp | 0.608 |
| Sr-p53 | 0.262 |
| Vol | 400.787 |
| Dense | 0.926 |
| Flex | 20 |
| Nstereo | 0.3 |
| 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 | 2.021 |
| Mce-18 | 0.636 |
| Natural product-likeness | 48.556 |
| Alarm nmr | -1.618 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |