| General Information | |
|---|---|
| ZINC ID | ZINC000299823860 |
| Molecular Weight (Da) | 346 |
| SMILES | O=C(NCc1ccccc1)c1cn(CC2CCCCC2)c2ccccc12 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.757 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.082 |
| Activity (Ki) in nM | 63.0957 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 1.152 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.79 |
| Xlogp3 | 5.08 |
| Wlogp | 5 |
| Mlogp | 3.95 |
| Silicos-it log p | 4.56 |
| Consensus log p | 4.48 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00209 |
| Esol solubility (mol/l) | 0.00000603 |
| Esol class | Moderately |
| Ali log s | -5.54 |
| Ali solubility (mg/ml) | 0.00101 |
| Ali solubility (mol/l) | 0.0000029 |
| Ali class | Moderately |
| Silicos-it logsw | -7.18 |
| Silicos-it solubility (mg/ml) | 0.0000227 |
| Silicos-it solubility (mol/l) | 6.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.417 |
| Logd | 4.379 |
| Logp | 5.717 |
| F (20%) | 0.99 |
| F (30%) | 0.99 |
| Mdck | - |
| Ppb | 97.59% |
| Vdss | 2.491 |
| Fu | 0.61% |
| Cyp1a2-inh | 0.709 |
| Cyp1a2-sub | 0.239 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.335 |
| T12 | 0.066 |
| H-ht | 0.661 |
| Dili | 0.414 |
| Roa | 0.182 |
| Fdamdd | 0.802 |
| Skinsen | 0.396 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.392 |
| Bcf | 1.739 |
| Igc50 | 4.966 |
| Lc50 | 5.471 |
| Lc50dm | 5.779 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.249 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.159 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.567 |
| Sr-mmp | 0.686 |
| Sr-p53 | 0.042 |
| Vol | 381.83 |
| Dense | 0.907 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.681 |
| Synth | 1.953 |
| Fsp3 | 0.348 |
| Mce-18 | 45.355 |
| Natural product-likeness | -1.208 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |