| General Information | |
|---|---|
| ZINC ID | ZINC000299836455 |
| Molecular Weight (Da) | 386 |
| SMILES | CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCCO)c2=O)CC1 |
| Molecular Formula | C22N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.321 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 3.85 |
| Activity (Ki) in nM | 18.197 |
| Polar Surface Area (PSA) | 84.22 |
| 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 | 0.96301323 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.88 |
| Xlogp3 | 3.07 |
| Wlogp | 3.26 |
| Mlogp | 2.84 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.34 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 5.64E-02 |
| Esol solubility (mol/l) | 1.46E-04 |
| Esol class | Soluble |
| Ali log s | -4.51 |
| Ali solubility (mg/ml) | 1.20E-02 |
| Ali solubility (mol/l) | 3.12E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.79 |
| Silicos-it solubility (mg/ml) | 6.24E-04 |
| Silicos-it solubility (mol/l) | 1.62E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.575 |
| Logd | 3.028 |
| Logp | 3.403 |
| F (20%) | 0.615 |
| F (30%) | 0.976 |
| Mdck | 2.62E-05 |
| Ppb | 0.742 |
| Vdss | 1.469 |
| Fu | 0.1099 |
| Cyp1a2-inh | 0.332 |
| Cyp1a2-sub | 0.116 |
| Cyp2c19-inh | 0.61 |
| Cyp2c19-sub | 0.134 |
| Cl | 5.338 |
| T12 | 0.128 |
| H-ht | 0.885 |
| Dili | 0.641 |
| Roa | 0.232 |
| Fdamdd | 0.099 |
| Skinsen | 0.47 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.267 |
| Bcf | 0.887 |
| Igc50 | 4.018 |
| Lc50 | 4.259 |
| Lc50dm | 4.053 |
| Nr-ar | 0.073 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.121 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.268 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.145 |
| Sr-are | 0.514 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.711 |
| Sr-mmp | 0.54 |
| Sr-p53 | 0.792 |
| Vol | 406.941 |
| Dense | 0.947 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.683 |
| Fsp3 | 2.394 |
| Mce-18 | 0.591 |
| Natural product-likeness | 39.829 |
| Alarm nmr | -0.935 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |