| General Information | |
|---|---|
| ZINC ID | ZINC000064448622 |
| Molecular Weight (Da) | 391 |
| SMILES | CCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C22Br1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.797 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 7.102 |
| Activity (Ki) in nM | 263.027 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96264368 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.61 |
| Xlogp3 | 9.38 |
| Wlogp | 7.14 |
| Mlogp | 5.86 |
| Silicos-it log p | 6.63 |
| Consensus log p | 6.73 |
| Esol log s | -8.16 |
| Esol solubility (mg/ml) | 2.69E-06 |
| Esol solubility (mol/l) | 6.87E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.48 |
| Ali solubility (mg/ml) | 1.30E-07 |
| Ali solubility (mol/l) | 3.32E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 1.88E-05 |
| Silicos-it solubility (mol/l) | 4.81E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.03 |
| 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 | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.503 |
| Logd | 6.032 |
| Logp | 8.832 |
| F (20%) | 0.928 |
| F (30%) | 0.941 |
| Mdck | 8.71E-06 |
| Ppb | 1.0053 |
| Vdss | 5.946 |
| Fu | 0.0355 |
| Cyp1a2-inh | 0.121 |
| Cyp1a2-sub | 0.675 |
| Cyp2c19-inh | 0.711 |
| Cyp2c19-sub | 0.915 |
| Cl | 2.559 |
| T12 | 0.043 |
| H-ht | 0.905 |
| Dili | 0.382 |
| Roa | 0.178 |
| Fdamdd | 0.944 |
| Skinsen | 0.304 |
| Ec | 0.051 |
| Ei | 0.694 |
| Respiratory | 0.107 |
| Bcf | 3.562 |
| Igc50 | 5.209 |
| Lc50 | 6.486 |
| Lc50dm | 6.541 |
| Nr-ar | 0.226 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.134 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.364 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.831 |
| Sr-p53 | 0.18 |
| Vol | 380.927 |
| Dense | 1.024 |
| Flex | 16 |
| Nstereo | 0.188 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.498 |
| Fsp3 | 3.783 |
| Mce-18 | 0.636 |
| Natural product-likeness | 72.111 |
| Alarm nmr | 1.382 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |