| General Information | |
|---|---|
| ZINC ID | lenabasum |
| Molecular Weight (Da) | 400 |
| SMILES | CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C(=O)O)(C)C)(C)C |
| Molecular Formula | C25H36O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.79 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.32 |
| Activity (Ki) in nM | 32.3594 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 0.93773627 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.84 |
| Xlogp3 | 9.29 |
| Wlogp | 6.32 |
| Mlogp | 4.24 |
| Silicos-it log p | 5.64 |
| Consensus log p | 5.87 |
| Esol log s | -7.87 |
| Esol solubility (mg/ml) | 0.00000544 |
| Esol solubility (mol/l) | 1.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.59 |
| Ali solubility (mg/ml) | 1.02E-08 |
| Ali solubility (mol/l) | 2.55E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.00033 |
| Silicos-it solubility (mol/l) | 0.00000082 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.15 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.377 |
| Logd | 5.329 |
| Logp | 7.657 |
| F (20%) | 0.911 |
| F (30%) | 0.962 |
| Mdck | - |
| Ppb | 100.28% |
| Vdss | 0.352 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.059 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.212 |
| Cyp2c19-sub | 0.845 |
| Cl | 1.252 |
| T12 | 0.194 |
| H-ht | 0.88 |
| Dili | 0.314 |
| Roa | 0.179 |
| Fdamdd | 0.9 |
| Skinsen | 0.103 |
| Ec | 0.004 |
| Ei | 0.213 |
| Respiratory | 0.888 |
| Bcf | 1.394 |
| Igc50 | 5.16 |
| Lc50 | 6.182 |
| Lc50dm | 5.64 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.368 |
| Nr-aromatase | 0.84 |
| Nr-er | 0.58 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.948 |
| Sr-are | 0.729 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.724 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.642 |
| Vol | 437.265 |
| Dense | 0.915 |
| Flex | 0.412 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.424 |
| Synth | 4.132 |
| Fsp3 | 0.64 |
| Mce-18 | 74.61 |
| Natural product-likeness | 1.48 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |