| General Information | |
|---|---|
| ZINC ID | ZINC000013557641 |
| Molecular Weight (Da) | 403 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCBr)cc1OC2(C)C |
| Molecular Formula | C22Br1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.547 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.342 |
| Activity (Ki) in nM | 1.2023 |
| 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 | 0.93 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.75 |
| Xlogp3 | 7.05 |
| Wlogp | 5.8 |
| Mlogp | 4.85 |
| Silicos-it log p | 6.03 |
| Consensus log p | 5.5 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.0000698 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 0.0000132 |
| Ali solubility (mol/l) | 3.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 0.000155 |
| Silicos-it solubility (mol/l) | 0.00000038 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.575 |
| Logd | 4.951 |
| Logp | 6.978 |
| F (20%) | 0.884 |
| F (30%) | 0.88 |
| Mdck | - |
| Ppb | 98.97% |
| Vdss | 5.097 |
| Fu | 1.26% |
| Cyp1a2-inh | 0.298 |
| Cyp1a2-sub | 0.804 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.722 |
| Cl | 3.07 |
| T12 | 0.136 |
| H-ht | 0.968 |
| Dili | 0.655 |
| Roa | 0.481 |
| Fdamdd | 0.96 |
| Skinsen | 0.636 |
| Ec | 0.006 |
| Ei | 0.266 |
| Respiratory | 0.883 |
| Bcf | 2.934 |
| Igc50 | 5.085 |
| Lc50 | 6.308 |
| Lc50dm | 6.446 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.9 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.038 |
| Nr-ppar-gamma | 0.867 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.849 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.888 |
| Vol | 384.444 |
| Dense | 1.046 |
| Flex | 0.176 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.303 |
| Synth | 4.001 |
| Fsp3 | 0.545 |
| Mce-18 | 62.588 |
| Natural product-likeness | 2.202 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |