| General Information | |
|---|---|
| ZINC ID | ZINC000026983706 |
| Molecular Weight (Da) | 355 |
| SMILES | CCCCCc1cc2c(c3c1CCCO3)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C24O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.125 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 6.866 |
| Activity (Ki) in nM | 36.308 |
| Polar Surface Area (PSA) | 18.46 |
| 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 | 0.755 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.71 |
| Xlogp3 | 6.51 |
| Wlogp | 6.36 |
| Mlogp | 5.04 |
| Silicos-it log p | 6.67 |
| Consensus log p | 5.86 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 0.000319 |
| Esol solubility (mol/l) | 0.00000089 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000717 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 0.0000315 |
| Silicos-it solubility (mol/l) | 8.89E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.84 |
| 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 | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.254 |
| Logd | 5.566 |
| Logp | 8.637 |
| F (20%) | 0.991 |
| F (30%) | 0.988 |
| Mdck | 1.40E-05 |
| Ppb | 0.9887 |
| Vdss | 6.643 |
| Fu | 0.0251 |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.813 |
| Cyp2c19-inh | 0.685 |
| Cyp2c19-sub | 0.833 |
| Cl | 2.963 |
| T12 | 0.035 |
| H-ht | 0.963 |
| Dili | 0.27 |
| Roa | 0.395 |
| Fdamdd | 0.904 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.515 |
| Bcf | 2.995 |
| Igc50 | 5.106 |
| Lc50 | 7.442 |
| Lc50dm | 7.013 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.797 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.322 |
| Nr-ppar-gamma | 0.271 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.838 |
| Sr-p53 | 0.479 |
| Vol | 396.469 |
| Dense | 0.894 |
| Flex | 0.19 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.463 |
| Synth | 3.751 |
| Fsp3 | 0.667 |
| Mce-18 | 78.2 |
| Natural product-likeness | 1.935 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |