| General Information | |
|---|---|
| ZINC ID | ZINC000035050290 |
| Molecular Weight (Da) | 390 |
| SMILES | Cc1ccc2c(=O)c(C(=O)NC3CCCCCC3)cn(Cc3ccccc3)c2n1 |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.324 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.815 |
| Activity (Ki) in nM | 5.129 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.05940151 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.3 |
| Xlogp3 | 4.09 |
| Wlogp | 4.21 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.81 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 0.00479 |
| Esol solubility (mol/l) | 0.0000123 |
| Esol class | Moderately |
| Ali log s | -5.14 |
| Ali solubility (mg/ml) | 0.00283 |
| Ali solubility (mol/l) | 0.00000726 |
| Ali class | Moderately |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 0.0000168 |
| Silicos-it solubility (mol/l) | 4.32E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.968 |
| Logd | 3.612 |
| Logp | 4.568 |
| F (20%) | 0.152 |
| F (30%) | 0.99 |
| Mdck | 1.91E-05 |
| Ppb | 0.9526 |
| Vdss | 2.48 |
| Fu | 0.0352 |
| Cyp1a2-inh | 0.392 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.094 |
| Cl | 3.007 |
| T12 | 0.064 |
| H-ht | 0.562 |
| Dili | 0.653 |
| Roa | 0.265 |
| Fdamdd | 0.711 |
| Skinsen | 0.483 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.686 |
| Bcf | 0.892 |
| Igc50 | 4.401 |
| Lc50 | 4.889 |
| Lc50dm | 5.14 |
| Nr-ar | 0.146 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.567 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.469 |
| Sr-are | 0.468 |
| Sr-atad5 | 0.155 |
| Sr-hse | 0.525 |
| Sr-mmp | 0.447 |
| Sr-p53 | 0.458 |
| Vol | 416.277 |
| Dense | 0.935 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.68 |
| Synth | 2.17 |
| Fsp3 | 0.375 |
| Mce-18 | 50.909 |
| Natural product-likeness | -1.192 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |