| General Information | |
|---|---|
| ZINC ID | ZINC000005304316 |
| Molecular Weight (Da) | 375 |
| SMILES | O=C(NC1CCCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.983 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.622 |
| Activity (Ki) in nM | 21.878 |
| 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 | 1.09073829 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.03 |
| Xlogp3 | 4.11 |
| Wlogp | 3.9 |
| Mlogp | 3.65 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.72 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.0053 |
| Esol solubility (mol/l) | 0.0000141 |
| Esol class | Moderately |
| Ali log s | -5.16 |
| Ali solubility (mg/ml) | 0.0026 |
| Ali solubility (mol/l) | 0.00000692 |
| Ali class | Moderately |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 0.0000385 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.528 |
| Logd | 3.637 |
| Logp | 4.057 |
| F (20%) | 0.972 |
| F (30%) | 0.997 |
| Mdck | 1.93E-05 |
| Ppb | 0.9497 |
| Vdss | 2.637 |
| Fu | 0.0305 |
| Cyp1a2-inh | 0.567 |
| Cyp1a2-sub | 0.091 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.087 |
| Cl | 4.217 |
| T12 | 0.115 |
| H-ht | 0.803 |
| Dili | 0.676 |
| Roa | 0.16 |
| Fdamdd | 0.336 |
| Skinsen | 0.495 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.28 |
| Bcf | 0.952 |
| Igc50 | 4.497 |
| Lc50 | 5.123 |
| Lc50dm | 5.114 |
| Nr-ar | 0.069 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.574 |
| Nr-aromatase | 0.8 |
| Nr-er | 0.392 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.831 |
| Sr-are | 0.45 |
| Sr-atad5 | 0.072 |
| Sr-hse | 0.641 |
| Sr-mmp | 0.755 |
| Sr-p53 | 0.655 |
| Vol | 398.981 |
| Dense | 0.94 |
| 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 | 0.704 |
| Synth | 2.094 |
| Fsp3 | 0.348 |
| Mce-18 | 49.032 |
| Natural product-likeness | -1.259 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |