| General Information | |
|---|---|
| ZINC ID | ZINC000071315756 |
| Molecular Weight (Da) | 342 |
| SMILES | O=C1C[C@H](C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CN1 |
| Molecular Formula | C20N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.344 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 1.04 |
| Activity (Ki) in nM | 3467.369 |
| Polar Surface Area (PSA) | 69.64 |
| 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 | 0.65112966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.47 |
| Xlogp3 | 1.22 |
| Wlogp | 0.93 |
| Mlogp | 1.8 |
| Silicos-it log p | 2.18 |
| Consensus log p | 1.72 |
| Esol log s | -2.71 |
| Esol solubility (mg/ml) | 6.66E-01 |
| Esol solubility (mol/l) | 1.94E-03 |
| Esol class | Soluble |
| Ali log s | -2.28 |
| Ali solubility (mg/ml) | 1.80E+00 |
| Ali solubility (mol/l) | 5.25E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.92 |
| Silicos-it solubility (mg/ml) | 4.16E-02 |
| Silicos-it solubility (mol/l) | 1.21E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.52 |
| 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 | 0 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.142 |
| Logd | 2.52 |
| Logp | 2.382 |
| F (20%) | 0.979 |
| F (30%) | 0.218 |
| Mdck | 1.32E-05 |
| Ppb | 0.6806 |
| Vdss | 3.473 |
| Fu | 0.3132 |
| Cyp1a2-inh | 0.036 |
| Cyp1a2-sub | 0.162 |
| Cyp2c19-inh | 0.078 |
| Cyp2c19-sub | 0.263 |
| Cl | 10.499 |
| T12 | 0.558 |
| H-ht | 0.372 |
| Dili | 0.042 |
| Roa | 0.606 |
| Fdamdd | 0.966 |
| Skinsen | 0.219 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.9 |
| Bcf | 0.57 |
| Igc50 | 2.814 |
| Lc50 | 3.568 |
| Lc50dm | 4.19 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.35 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.058 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.234 |
| Sr-p53 | 0.031 |
| Vol | 355.432 |
| Dense | 0.963 |
| Flex | 22 |
| Nstereo | 0.136 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.691 |
| Fsp3 | 4.233 |
| Mce-18 | 0.5 |
| Natural product-likeness | 79.2 |
| Alarm nmr | 0.402 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |