| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028826591 |
| Molecular Weight (Da) | 437 |
| SMILES | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([C@]2(CCCCCC)CC2(Cl)Cl)cc1O |
| Molecular Formula | C25Cl2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028826591 |
| Molar Refractivity | 124.549 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 7.799 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 40.46 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028826591 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | - |
| 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 | 1.22092056 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.92 |
| Xlogp3 | 8.52 |
| Wlogp | 7.9 |
| Mlogp | 5.57 |
| Silicos-it log p | 7.69 |
| Consensus log p | 6.92 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000125 |
| Esol solubility (mol/l) | 2.85E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.24 |
| Ali solubility (mg/ml) | 0.00000025 |
| Ali solubility (mol/l) | 5.73E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 0.00000755 |
| Silicos-it solubility (mol/l) | 1.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.92 |
| 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 | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.74 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -4.366 |
| Logd | 5.04 |
| Logp | 7.956 |
| F (20%) | 0.993 |
| F (30%) | 0.998 |
| Mdck | 1.63E-05 |
| Ppb | 0.9978 |
| Vdss | 7.597 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.456 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.83 |
| Cl | 5.014 |
| T12 | 0.029 |
| H-ht | 0.282 |
| Dili | 0.119 |
| Roa | 0.711 |
| Fdamdd | 0.977 |
| Skinsen | 0.693 |
| Ec | 0.004 |
| Ei | 0.78 |
| Respiratory | 0.868 |
| Bcf | 1.817 |
| Igc50 | 5.347 |
| Lc50 | 6.909 |
| Lc50dm | 7.023 |
| Nr-ar | 0.357 |
| Nr-ar-lbd | 0.223 |
| Nr-ahr | 0.217 |
| Nr-aromatase | 0.887 |
| Nr-er | 0.904 |
| Nr-er-lbd | 0.941 |
| Nr-ppar-gamma | 0.843 |
| Sr-are | 0.901 |
| Sr-atad5 | 0.144 |
| Sr-hse | 0.901 |
| Sr-mmp | 0.99 |
| Sr-p53 | 0.871 |
| Vol | 450.107 |
| Dense | 0.969 |
| Flex | 0.5 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.247 |
| Synth | 4.26 |
| Fsp3 | 0.6 |
| Mce-18 | 77.05 |
| Natural product-likeness | 1.758 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |