| General Information | |
|---|---|
| ZINC ID | ZINC000013840300 |
| Molecular Weight (Da) | 355 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C3CCCC3)cc1OC2(C)C |
| Molecular Formula | C24O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.215 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 6.422 |
| Activity (Ki) in nM | 0.389 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.85 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.29 |
| Xlogp3 | 8.91 |
| Wlogp | 6.47 |
| Mlogp | 5.04 |
| Silicos-it log p | 5.66 |
| Consensus log p | 6.08 |
| Esol log s | -7.69 |
| Esol solubility (mg/ml) | 0.00000724 |
| Esol solubility (mol/l) | 2.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.42 |
| Ali solubility (mg/ml) | 0.00000013 |
| Ali solubility (mol/l) | 3.84E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.88 |
| Silicos-it solubility (mg/ml) | 0.000467 |
| Silicos-it solubility (mol/l) | 0.00000132 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.14 |
| 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 | 4.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.126 |
| Logd | 5.432 |
| Logp | 8.302 |
| F (20%) | 0.997 |
| F (30%) | 0.991 |
| Mdck | 1.20E-05 |
| Ppb | 0.9983 |
| Vdss | 8.066 |
| Fu | 0.0263 |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.665 |
| Cyp2c19-inh | 0.751 |
| Cyp2c19-sub | 0.794 |
| Cl | 4.048 |
| T12 | 0.042 |
| H-ht | 0.868 |
| Dili | 0.101 |
| Roa | 0.198 |
| Fdamdd | 0.952 |
| Skinsen | 0.513 |
| Ec | 0.007 |
| Ei | 0.354 |
| Respiratory | 0.56 |
| Bcf | 3.196 |
| Igc50 | 5.217 |
| Lc50 | 6.287 |
| Lc50dm | 6.341 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.14 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.17 |
| Nr-er-lbd | 0.547 |
| Nr-ppar-gamma | 0.255 |
| Sr-are | 0.735 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.119 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.463 |
| Vol | 396.469 |
| Dense | 0.894 |
| Flex | 0.095 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.617 |
| Synth | 3.781 |
| Fsp3 | 0.667 |
| Mce-18 | 91 |
| Natural product-likeness | 1.693 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |