| General Information | |
|---|---|
| ZINC ID | ZINC000103263960 |
| Molecular Weight (Da) | 329 |
| SMILES | Nc1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.899 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.292 |
| Activity (Ki) in nM | 3981.07 |
| Polar Surface Area (PSA) | 53.07 |
| 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 | 0.73982292 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.1 |
| Ilogp | 2.68 |
| Xlogp3 | 4.28 |
| Wlogp | 4.1 |
| Mlogp | 3.87 |
| Silicos-it log p | 3.57 |
| Consensus log p | 3.7 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00444 |
| Esol solubility (mol/l) | 0.0000135 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 0.00257 |
| Ali solubility (mol/l) | 0.00000782 |
| Ali class | Moderately |
| Silicos-it logsw | -7.28 |
| Silicos-it solubility (mg/ml) | 0.0000171 |
| Silicos-it solubility (mol/l) | 0.00000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.074 |
| Logd | 3.958 |
| Logp | 4.301 |
| F (20%) | 0.775 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 98.10% |
| Vdss | 1.346 |
| Fu | 2.45% |
| Cyp1a2-inh | 0.969 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.974 |
| Cyp2c19-sub | 0.068 |
| Cl | 12.682 |
| T12 | 0.062 |
| H-ht | 0.042 |
| Dili | 0.909 |
| Roa | 0.032 |
| Fdamdd | 0.061 |
| Skinsen | 0.468 |
| Ec | 0.003 |
| Ei | 0.076 |
| Respiratory | 0.399 |
| Bcf | 1.277 |
| Igc50 | 4.534 |
| Lc50 | 5.555 |
| Lc50dm | 6.313 |
| Nr-ar | 0.276 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.859 |
| Nr-er | 0.725 |
| Nr-er-lbd | 0.679 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.672 |
| Sr-atad5 | 0.441 |
| Sr-hse | 0.089 |
| Sr-mmp | 0.762 |
| Sr-p53 | 0.576 |
| Vol | 352.962 |
| Dense | 0.933 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.557 |
| Synth | 1.998 |
| Fsp3 | 0.095 |
| Mce-18 | 19 |
| Natural product-likeness | -1.005 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |