| General Information | |
|---|---|
| ZINC ID | ZINC000072180352 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCN3CCOCC3)c(=O)n(C)c12 |
| Molecular Formula | C23N3O5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.834 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 2.994 |
| Activity (Ki) in nM | 0.085 |
| Polar Surface Area (PSA) | 82.03 |
| 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 | 0.72423976 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.38 |
| Xlogp3 | 2.95 |
| Wlogp | 1.8 |
| Mlogp | 1.33 |
| Silicos-it log p | 3.52 |
| Consensus log p | 2.8 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 5.60E-02 |
| Esol solubility (mol/l) | 1.30E-04 |
| Esol class | Soluble |
| Ali log s | -4.34 |
| Ali solubility (mg/ml) | 2.00E-02 |
| Ali solubility (mol/l) | 4.62E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.93 |
| Silicos-it solubility (mg/ml) | 5.02E-04 |
| Silicos-it solubility (mol/l) | 1.16E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.84 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.714 |
| Logd | 2.865 |
| Logp | 2.549 |
| F (20%) | 0.743 |
| F (30%) | 0.096 |
| Mdck | 2.47E-05 |
| Ppb | 0.8144 |
| Vdss | 2.059 |
| Fu | 0.1136 |
| Cyp1a2-inh | 0.192 |
| Cyp1a2-sub | 0.749 |
| Cyp2c19-inh | 0.278 |
| Cyp2c19-sub | 0.875 |
| Cl | 6.327 |
| T12 | 0.2 |
| H-ht | 0.341 |
| Dili | 0.082 |
| Roa | 0.095 |
| Fdamdd | 0.014 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.237 |
| Bcf | 0.823 |
| Igc50 | 2.603 |
| Lc50 | 3.957 |
| Lc50dm | 4.933 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.63 |
| Nr-aromatase | 0.048 |
| Nr-er | 0.323 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.308 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.032 |
| Sr-p53 | 0.068 |
| Vol | 441.817 |
| Dense | 0.976 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.581 |
| Fsp3 | 2.466 |
| Mce-18 | 0.565 |
| Natural product-likeness | 40 |
| Alarm nmr | -0.891 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |