| General Information | |
|---|---|
| ZINC ID | ZINC000064448568 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C24Br1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.999 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 8.014 |
| Activity (Ki) in nM | 28.184 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.24007594 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 5.09 |
| Xlogp3 | 10.46 |
| Wlogp | 7.92 |
| Mlogp | 6.28 |
| Silicos-it log p | 7.44 |
| Consensus log p | 7.44 |
| Esol log s | -8.87 |
| Esol solubility (mg/ml) | 0.00000056 |
| Esol solubility (mol/l) | 1.35E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.6 |
| Ali solubility (mg/ml) | 1.06E-08 |
| Ali solubility (mol/l) | 2.52E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.1 |
| Silicos-it solubility (mg/ml) | 0.00000331 |
| Silicos-it solubility (mol/l) | 7.89E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.43 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.732 |
| Logd | 6.266 |
| Logp | 9.611 |
| F (20%) | 0.979 |
| F (30%) | 0.96 |
| Mdck | 7.18E-06 |
| Ppb | 1.0086 |
| Vdss | 6.201 |
| Fu | 0.0337 |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.567 |
| Cyp2c19-inh | 0.644 |
| Cyp2c19-sub | 0.894 |
| Cl | 2.658 |
| T12 | 0.027 |
| H-ht | 0.907 |
| Dili | 0.434 |
| Roa | 0.198 |
| Fdamdd | 0.941 |
| Skinsen | 0.562 |
| Ec | 0.066 |
| Ei | 0.769 |
| Respiratory | 0.112 |
| Bcf | 3.256 |
| Igc50 | 5.413 |
| Lc50 | 6.655 |
| Lc50dm | 6.533 |
| Nr-ar | 0.203 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.702 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.13 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.413 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.058 |
| Sr-mmp | 0.813 |
| Sr-p53 | 0.165 |
| Vol | 415.519 |
| Dense | 1.006 |
| Flex | 0.312 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.348 |
| Synth | 3.713 |
| Fsp3 | 0.667 |
| Mce-18 | 71.5 |
| Natural product-likeness | 1.431 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |