| General Information | |
|---|---|
| ZINC ID | ZINC000096938358 |
| Molecular Weight (Da) | 350 |
| SMILES | CCCCCn1c2ccccc2c2cc(CN3CCN(C)CC3)ccc21 |
| Molecular Formula | C23N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.068 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.255 |
| Activity (Ki) in nM | 741.31 |
| Polar Surface Area (PSA) | 11.41 |
| 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 | 1.15019989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.34 |
| Xlogp3 | 4.71 |
| Wlogp | 3.82 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.42 |
| Consensus log p | 4.19 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 0.00394 |
| Esol solubility (mol/l) | 0.0000113 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 0.00733 |
| Ali solubility (mol/l) | 0.000021 |
| Ali class | Moderately |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.000074 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| 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 | 2.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.246 |
| Logd | 4.071 |
| Logp | 4.867 |
| F (20%) | 0.166 |
| F (30%) | 0.318 |
| Mdck | 9.47E-06 |
| Ppb | 0.9223 |
| Vdss | 2.281 |
| Fu | 0.0321 |
| Cyp1a2-inh | 0.554 |
| Cyp1a2-sub | 0.959 |
| Cyp2c19-inh | 0.515 |
| Cyp2c19-sub | 0.962 |
| Cl | 11.391 |
| T12 | 0.02 |
| H-ht | 0.769 |
| Dili | 0.831 |
| Roa | 0.749 |
| Fdamdd | 0.878 |
| Skinsen | 0.546 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.661 |
| Bcf | 1.485 |
| Igc50 | 4.715 |
| Lc50 | 5.916 |
| Lc50dm | 5.488 |
| Nr-ar | 0.715 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.377 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.163 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.42 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.068 |
| Sr-p53 | 0.685 |
| Vol | 389.31 |
| Dense | 0.897 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.596 |
| Synth | 2.024 |
| Fsp3 | 0.478 |
| Mce-18 | 44.706 |
| Natural product-likeness | -1.084 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |