| General Information | |
|---|---|
| ZINC ID | ZINC000073197843 |
| Molecular Weight (Da) | 380 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCCC3)C2)CC1 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.989 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 4.377 |
| Activity (Ki) in nM | 32.3594 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.701 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.04 |
| Xlogp3 | 3.92 |
| Wlogp | 3.44 |
| Mlogp | 3.55 |
| Silicos-it log p | 3.77 |
| Consensus log p | 3.74 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.00753 |
| Esol solubility (mol/l) | 0.0000198 |
| Esol class | Moderately |
| Ali log s | -4.22 |
| Ali solubility (mg/ml) | 0.023 |
| Ali solubility (mol/l) | 0.0000607 |
| Ali class | Moderately |
| Silicos-it logsw | -4.94 |
| Silicos-it solubility (mg/ml) | 0.00438 |
| Silicos-it solubility (mol/l) | 0.0000115 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.821 |
| Logd | 3.782 |
| Logp | 4.201 |
| F (20%) | 0.018 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 87.01% |
| Vdss | 2.33 |
| Fu | 8.32% |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.943 |
| Cyp2c19-inh | 0.306 |
| Cyp2c19-sub | 0.888 |
| Cl | 4.817 |
| T12 | 0.096 |
| H-ht | 0.948 |
| Dili | 0.768 |
| Roa | 0.798 |
| Fdamdd | 0.818 |
| Skinsen | 0.335 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.947 |
| Bcf | 1.637 |
| Igc50 | 4.238 |
| Lc50 | 4.47 |
| Lc50dm | 5.101 |
| Nr-ar | 0.468 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.371 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.218 |
| Nr-er-lbd | 0.099 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.248 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.04 |
| Sr-p53 | 0.036 |
| Vol | 409.476 |
| Dense | 0.926 |
| Flex | 0.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.776 |
| Synth | 2.482 |
| Fsp3 | 0.625 |
| Mce-18 | 69.333 |
| Natural product-likeness | -0.818 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |