| General Information | |
|---|---|
| ZINC ID | ZINC000013606337 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCc1cc2c(c3c1CCCO3)[C@@H]1CC(=O)CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C23O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.367 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.302 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 35.53 |
| 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 | 0.56782591 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.06 |
| Xlogp3 | 5.19 |
| Wlogp | 5.37 |
| Mlogp | 3.95 |
| Silicos-it log p | 6.26 |
| Consensus log p | 4.96 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 0.00211 |
| Esol solubility (mol/l) | 0.00000593 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 0.00074 |
| Ali solubility (mol/l) | 0.00000207 |
| Ali class | Moderately |
| Silicos-it logsw | -6.8 |
| Silicos-it solubility (mg/ml) | 0.0000565 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.133 |
| Logd | 4.963 |
| Logp | 6.736 |
| F (20%) | 0.99 |
| F (30%) | 0.991 |
| Mdck | 1.65E-05 |
| Ppb | 0.9902 |
| Vdss | 1.511 |
| Fu | 0.0182 |
| Cyp1a2-inh | 0.232 |
| Cyp1a2-sub | 0.887 |
| Cyp2c19-inh | 0.542 |
| Cyp2c19-sub | 0.577 |
| Cl | 3.581 |
| T12 | 0.113 |
| H-ht | 0.92 |
| Dili | 0.365 |
| Roa | 0.687 |
| Fdamdd | 0.889 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.837 |
| Bcf | 2.871 |
| Igc50 | 4.893 |
| Lc50 | 5.87 |
| Lc50dm | 5.783 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.809 |
| Nr-aromatase | 0.754 |
| Nr-er | 0.374 |
| Nr-er-lbd | 0.244 |
| Nr-ppar-gamma | 0.901 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.129 |
| Sr-mmp | 0.823 |
| Sr-p53 | 0.907 |
| Vol | 387.963 |
| Dense | 0.918 |
| Flex | 0.182 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.681 |
| Synth | 3.703 |
| Fsp3 | 0.696 |
| Mce-18 | 79.615 |
| Natural product-likeness | 1.838 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |