| General Information | |
|---|---|
| ZINC ID | ZINC000064548970 |
| Molecular Weight (Da) | 463 |
| SMILES | CC1(C)Oc2cc(C3(CCCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 |
| Molecular Formula | C25Br1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.675 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.098 |
| Activity (Ki) in nM | 1.318 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.01 |
| Xlogp3 | 6.61 |
| Wlogp | 6.78 |
| Mlogp | 4.67 |
| Silicos-it log p | 7.03 |
| Consensus log p | 5.82 |
| Esol log s | -6.63 |
| Esol solubility (mg/ml) | 0.000107 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -7.39 |
| Ali solubility (mg/ml) | 0.000019 |
| Ali solubility (mol/l) | 0.00000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 0.00000724 |
| Silicos-it solubility (mol/l) | 1.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| 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 | -3.751 |
| Logd | 5.182 |
| Logp | 7.257 |
| F (20%) | 0.986 |
| F (30%) | 0.995 |
| Mdck | 1.13E-05 |
| Ppb | 0.9872 |
| Vdss | 1.42 |
| Fu | 0.0143 |
| Cyp1a2-inh | 0.117 |
| Cyp1a2-sub | 0.898 |
| Cyp2c19-inh | 0.56 |
| Cyp2c19-sub | 0.753 |
| Cl | 1.993 |
| T12 | 0.115 |
| H-ht | 0.621 |
| Dili | 0.107 |
| Roa | 0.8 |
| Fdamdd | 0.932 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.079 |
| Respiratory | 0.933 |
| Bcf | 1.88 |
| Igc50 | 5.166 |
| Lc50 | 6.041 |
| Lc50dm | 5.833 |
| Nr-ar | 0.067 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.788 |
| Nr-aromatase | 0.783 |
| Nr-er | 0.558 |
| Nr-er-lbd | 0.156 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.892 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.971 |
| Vol | 441.839 |
| Dense | 1.046 |
| Flex | 0.273 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.374 |
| Synth | 3.847 |
| Fsp3 | 0.72 |
| Mce-18 | 87.791 |
| Natural product-likeness | 1.945 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |