| General Information | |
|---|---|
| ZINC ID | ZINC000071296301 |
| Molecular Weight (Da) | 375 |
| SMILES | O=C(c1cccc2[nH]ncc12)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.058 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 2.861 |
| Activity (Ki) in nM | 1.585 |
| Polar Surface Area (PSA) | 69.22 |
| 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 | 0.73176837 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 2.14 |
| Xlogp3 | 3.52 |
| Wlogp | 3.37 |
| Mlogp | 3.08 |
| Silicos-it log p | 3.54 |
| Consensus log p | 3.13 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 0.00979 |
| Esol solubility (mol/l) | 0.0000261 |
| Esol class | Moderately |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 0.00826 |
| Ali solubility (mol/l) | 0.000022 |
| Ali class | Moderately |
| Silicos-it logsw | -6.1 |
| Silicos-it solubility (mg/ml) | 0.000296 |
| Silicos-it solubility (mol/l) | 0.00000078 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 2 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.573 |
| Logd | 3.512 |
| Logp | 3.921 |
| F (20%) | 0.008 |
| F (30%) | 0.005 |
| Mdck | 1.83E-05 |
| Ppb | 0.8729 |
| Vdss | 1.54 |
| Fu | 0.0558 |
| Cyp1a2-inh | 0.497 |
| Cyp1a2-sub | 0.579 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.53 |
| Cl | 2.429 |
| T12 | 0.086 |
| H-ht | 0.945 |
| Dili | 0.792 |
| Roa | 0.572 |
| Fdamdd | 0.838 |
| Skinsen | 0.14 |
| Ec | 0.003 |
| Ei | 0.107 |
| Respiratory | 0.983 |
| Bcf | 0.527 |
| Igc50 | 3.526 |
| Lc50 | 3.94 |
| Lc50dm | 5.14 |
| Nr-ar | 0.113 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.465 |
| Nr-aromatase | 0.874 |
| Nr-er | 0.379 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.474 |
| Sr-atad5 | 0.057 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.669 |
| Sr-p53 | 0.109 |
| Vol | 393.061 |
| Dense | 0.955 |
| Flex | 0.107 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.715 |
| Synth | 3.417 |
| Fsp3 | 0.391 |
| Mce-18 | 92.625 |
| Natural product-likeness | -0.574 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |