| General Information | |
|---|---|
| ZINC ID | ZINC000045254602 |
| Molecular Weight (Da) | 327 |
| SMILES | COC(=O)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C20N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.325 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 3.471 |
| Activity (Ki) in nM | 2.884 |
| Polar Surface Area (PSA) | 48.3 |
| 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 | 0.98204112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.52 |
| Xlogp3 | 3.56 |
| Wlogp | 4.07 |
| Mlogp | 2.74 |
| Silicos-it log p | 4.18 |
| Consensus log p | 3.61 |
| Esol log s | -3.99 |
| Esol solubility (mg/ml) | 0.0332 |
| Esol solubility (mol/l) | 0.000101 |
| Esol class | Soluble |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.018 |
| Ali solubility (mol/l) | 0.000055 |
| Ali class | Moderately |
| Silicos-it logsw | -5.39 |
| Silicos-it solubility (mg/ml) | 0.00132 |
| Silicos-it solubility (mol/l) | 0.00000405 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.438 |
| Logd | 3.75 |
| Logp | 4.106 |
| F (20%) | 0.025 |
| F (30%) | 0.452 |
| Mdck | 2.14E-05 |
| Ppb | 0.853 |
| Vdss | 1.55 |
| Fu | 0.1372 |
| Cyp1a2-inh | 0.264 |
| Cyp1a2-sub | 0.545 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.775 |
| Cl | 4.62 |
| T12 | 0.101 |
| H-ht | 0.163 |
| Dili | 0.902 |
| Roa | 0.229 |
| Fdamdd | 0.658 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.893 |
| Bcf | 1.051 |
| Igc50 | 4.448 |
| Lc50 | 4.907 |
| Lc50dm | 6.103 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.445 |
| Nr-er | 0.102 |
| Nr-er-lbd | 0.095 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.138 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.079 |
| Sr-mmp | 0.071 |
| Sr-p53 | 0.014 |
| Vol | 350.355 |
| Dense | 0.934 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.614 |
| Synth | 2.456 |
| Fsp3 | 0.5 |
| Mce-18 | 48.4 |
| Natural product-likeness | -0.553 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |