| General Information | |
|---|---|
| ZINC ID | ZINC000028822109 |
| Molecular Weight (Da) | 354 |
| SMILES | CNC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.425 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.579 |
| Activity (Ki) in nM | 38.905 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.95953351 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.97 |
| Xlogp3 | 5.75 |
| Wlogp | 5.26 |
| Mlogp | 4.23 |
| Silicos-it log p | 6.06 |
| Consensus log p | 5.05 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.0012 |
| Esol solubility (mol/l) | 0.00000341 |
| Esol class | Moderately |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.0000987 |
| Ali solubility (mol/l) | 0.00000027 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.9 |
| Silicos-it solubility (mg/ml) | 0.00000443 |
| Silicos-it solubility (mol/l) | 1.25E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.079 |
| Logd | 4.147 |
| Logp | 5.749 |
| F (20%) | 0.945 |
| F (30%) | 0.674 |
| Mdck | 1.18E-05 |
| Ppb | 0.9828 |
| Vdss | 0.619 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.508 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.186 |
| Cl | 7.709 |
| T12 | 0.295 |
| H-ht | 0.277 |
| Dili | 0.043 |
| Roa | 0.118 |
| Fdamdd | 0.217 |
| Skinsen | 0.79 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.179 |
| Bcf | 1.203 |
| Igc50 | 5.001 |
| Lc50 | 5.371 |
| Lc50dm | 5.485 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.195 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.572 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.053 |
| Sr-are | 0.62 |
| Sr-atad5 | 0.088 |
| Sr-hse | 0.18 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.069 |
| Vol | 399.373 |
| Dense | 0.884 |
| Flex | 0.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.667 |
| Synth | 2.381 |
| Fsp3 | 0.435 |
| Mce-18 | 16 |
| Natural product-likeness | -0.173 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |