| General Information | |
|---|---|
| ZINC ID | ZINC000045285671 |
| Molecular Weight (Da) | 293 |
| SMILES | c1cc2occc2c(-c2ccc(N3CCCCCC3)nc2)n1 |
| Molecular Formula | C18N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.715 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 22 |
| LogP | 3.629 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 42.16 |
| 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 | 0.88347452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3 |
| Xlogp3 | 3.51 |
| Wlogp | 3.89 |
| Mlogp | 2.06 |
| Silicos-it log p | 3.61 |
| Consensus log p | 3.21 |
| Esol log s | -4.24 |
| Esol solubility (mg/ml) | 1.68E-02 |
| Esol solubility (mol/l) | 5.72E-05 |
| Esol class | Moderately |
| Ali log s | -4.08 |
| Ali solubility (mg/ml) | 2.45E-02 |
| Ali solubility (mol/l) | 8.34E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.05 |
| Silicos-it solubility (mg/ml) | 2.59E-04 |
| Silicos-it solubility (mol/l) | 8.83E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.563 |
| Logd | 3.635 |
| Logp | 4.648 |
| F (20%) | 0.71 |
| F (30%) | 0.123 |
| Mdck | 1.53E-05 |
| Ppb | 0.9574 |
| Vdss | 4.382 |
| Fu | 0.0471 |
| Cyp1a2-inh | 0.97 |
| Cyp1a2-sub | 0.43 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.071 |
| Cl | 6.298 |
| T12 | 0.086 |
| H-ht | 0.641 |
| Dili | 0.937 |
| Roa | 0.808 |
| Fdamdd | 0.36 |
| Skinsen | 0.792 |
| Ec | 0.004 |
| Ei | 0.682 |
| Respiratory | 0.98 |
| Bcf | 2.442 |
| Igc50 | 4.615 |
| Lc50 | 5.465 |
| Lc50dm | 5.435 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.572 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.446 |
| Nr-er-lbd | 0.216 |
| Nr-ppar-gamma | 0.259 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.906 |
| Sr-hse | 0.834 |
| Sr-mmp | 0.446 |
| Sr-p53 | 0.867 |
| Vol | 308.984 |
| Dense | 0.949 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.707 |
| Fsp3 | 2.301 |
| Mce-18 | 0.333 |
| Natural product-likeness | 45 |
| Alarm nmr | -1.058 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |