| General Information | |
|---|---|
| ZINC ID | ZINC000064526912 |
| Molecular Weight (Da) | 449 |
| SMILES | CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 |
| Molecular Formula | C24Br1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.074 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.642 |
| Activity (Ki) in nM | 2.3442 |
| 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 | 0.898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.04 |
| Xlogp3 | 6.07 |
| Wlogp | 6.39 |
| Mlogp | 4.47 |
| Silicos-it log p | 6.78 |
| Consensus log p | 5.55 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 0.000275 |
| Esol solubility (mol/l) | 0.00000061 |
| Esol class | Poorly sol |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.0000669 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000129 |
| Silicos-it solubility (mol/l) | 2.87E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| 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 | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.833 |
| Logd | 5.025 |
| Logp | 6.794 |
| F (20%) | 0.968 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 98.78% |
| Vdss | 1.39 |
| Fu | 1.56% |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.58 |
| Cyp2c19-sub | 0.811 |
| Cl | 1.936 |
| T12 | 0.137 |
| H-ht | 0.626 |
| Dili | 0.098 |
| Roa | 0.807 |
| Fdamdd | 0.934 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.071 |
| Respiratory | 0.934 |
| Bcf | 1.724 |
| Igc50 | 5.03 |
| Lc50 | 5.935 |
| Lc50dm | 5.805 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.789 |
| Nr-aromatase | 0.789 |
| Nr-er | 0.585 |
| Nr-er-lbd | 0.178 |
| Nr-ppar-gamma | 0.967 |
| Sr-are | 0.832 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.888 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.969 |
| Vol | 424.543 |
| Dense | 1.056 |
| Flex | 0.286 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.404 |
| Synth | 3.839 |
| Fsp3 | 0.708 |
| Mce-18 | 87.195 |
| Natural product-likeness | 2.051 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |