| General Information | |
|---|---|
| ZINC ID | ZINC000071317262 |
| Molecular Weight (Da) | 350 |
| SMILES | Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.559 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 2.683 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 53.43 |
| 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 | 0.78666454 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 2.77 |
| Xlogp3 | 3.22 |
| Wlogp | 3.19 |
| Mlogp | 2.77 |
| Silicos-it log p | 3.53 |
| Consensus log p | 3.1 |
| Esol log s | -4.18 |
| Esol solubility (mg/ml) | 0.0229 |
| Esol solubility (mol/l) | 0.0000653 |
| Esol class | Moderately |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 0.0339 |
| Ali solubility (mol/l) | 0.0000967 |
| Ali class | Moderately |
| Silicos-it logsw | -5.62 |
| Silicos-it solubility (mg/ml) | 0.000833 |
| Silicos-it solubility (mol/l) | 0.00000238 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.15 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.534 |
| Logd | 2.685 |
| Logp | 3.009 |
| F (20%) | 0.004 |
| F (30%) | 0.008 |
| Mdck | 2.09E-05 |
| Ppb | 0.7982 |
| Vdss | 1.319 |
| Fu | 0.0726 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.561 |
| Cyp2c19-inh | 0.696 |
| Cyp2c19-sub | 0.822 |
| Cl | 1.79 |
| T12 | 0.135 |
| H-ht | 0.843 |
| Dili | 0.507 |
| Roa | 0.247 |
| Fdamdd | 0.405 |
| Skinsen | 0.456 |
| Ec | 0.003 |
| Ei | 0.1 |
| Respiratory | 0.943 |
| Bcf | 0.497 |
| Igc50 | 3.435 |
| Lc50 | 3.571 |
| Lc50dm | 4.071 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.13 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.311 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.323 |
| Sr-atad5 | 0.05 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.373 |
| Sr-p53 | 0.034 |
| Vol | 375.961 |
| Dense | 0.931 |
| Flex | 0.125 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.899 |
| Synth | 3.257 |
| Fsp3 | 0.455 |
| Mce-18 | 78.375 |
| Natural product-likeness | -0.395 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |