| General Information | |
|---|---|
| ZINC ID | ZINC000084619335 |
| Molecular Weight (Da) | 310 |
| SMILES | O=C(NC1CCCCC1)c1cccnc1OCc1ccccc1 |
| Molecular Formula | C19N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.781 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 3.855 |
| Activity (Ki) in nM | 912.011 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 0.98757898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.04 |
| Xlogp3 | 3.74 |
| Wlogp | 3.57 |
| Mlogp | 2.78 |
| Silicos-it log p | 3.64 |
| Consensus log p | 3.35 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 2.41E-02 |
| Esol solubility (mol/l) | 7.75E-05 |
| Esol class | Moderately |
| Ali log s | -4.51 |
| Ali solubility (mg/ml) | 9.64E-03 |
| Ali solubility (mol/l) | 3.11E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.11 |
| Silicos-it solubility (mg/ml) | 2.42E-04 |
| Silicos-it solubility (mol/l) | 7.80E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 1 |
| Synthetic accessibility | 2.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.245 |
| Logd | 3.633 |
| Logp | 3.841 |
| F (20%) | 0.949 |
| F (30%) | 0.951 |
| Mdck | 2.19E-05 |
| Ppb | 0.96 |
| Vdss | 2.066 |
| Fu | 0.0306 |
| Cyp1a2-inh | 0.909 |
| Cyp1a2-sub | 0.126 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.124 |
| Cl | 3.987 |
| T12 | 0.136 |
| H-ht | 0.133 |
| Dili | 0.927 |
| Roa | 0.08 |
| Fdamdd | 0.585 |
| Skinsen | 0.183 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.264 |
| Bcf | 0.529 |
| Igc50 | 4.009 |
| Lc50 | 4.377 |
| Lc50dm | 4.198 |
| Nr-ar | 0.276 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.551 |
| Nr-aromatase | 0.54 |
| Nr-er | 0.322 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.611 |
| Sr-are | 0.173 |
| Sr-atad5 | 0.198 |
| Sr-hse | 0.335 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.311 |
| Vol | 332.63 |
| Dense | 0.932 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.915 |
| Fsp3 | 1.844 |
| Mce-18 | 0.368 |
| Natural product-likeness | 34.462 |
| Alarm nmr | -1.29 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |