| General Information | |
|---|---|
| ZINC ID | ZINC000084596864 |
| Molecular Weight (Da) | 362 |
| SMILES | CCCCn1c(CC)c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O |
| Molecular Formula | C20N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.737 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 4.227 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 88.4 |
| 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 | 0.79823029 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 2.98 |
| Xlogp3 | 3.04 |
| Wlogp | 3.04 |
| Mlogp | 2.39 |
| Silicos-it log p | 3.75 |
| Consensus log p | 3.04 |
| Esol log s | -3.65 |
| Esol solubility (mg/ml) | 8.20E-02 |
| Esol solubility (mol/l) | 2.26E-04 |
| Esol class | Soluble |
| Ali log s | -4.56 |
| Ali solubility (mg/ml) | 9.93E-03 |
| Ali solubility (mol/l) | 2.74E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.87 |
| Silicos-it solubility (mg/ml) | 4.90E-03 |
| Silicos-it solubility (mol/l) | 1.35E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.694 |
| Logd | 2.463 |
| Logp | 3.58 |
| F (20%) | 0.092 |
| F (30%) | 0.033 |
| Mdck | 2.08E-05 |
| Ppb | 0.8832 |
| Vdss | 0.401 |
| Fu | 0.0787 |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.8 |
| Cyp2c19-inh | 0.169 |
| Cyp2c19-sub | 0.56 |
| Cl | 1.551 |
| T12 | 0.39 |
| H-ht | 0.229 |
| Dili | 0.789 |
| Roa | 0.092 |
| Fdamdd | 0.207 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.229 |
| Bcf | 0.486 |
| Igc50 | 3.322 |
| Lc50 | 4.223 |
| Lc50dm | 3.894 |
| Nr-ar | 0.223 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.189 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.175 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.081 |
| Sr-are | 0.264 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.057 |
| Sr-p53 | 0.212 |
| Vol | 381.335 |
| Dense | 0.95 |
| Flex | 15 |
| Nstereo | 0.533 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.78 |
| Fsp3 | 2.604 |
| Mce-18 | 0.65 |
| Natural product-likeness | 37.818 |
| Alarm nmr | -0.802 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |