| General Information | |
|---|---|
| ZINC ID | ZINC000013557660 |
| Molecular Weight (Da) | 389 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#C[C@H](C)Br)cc1OC2(C)C |
| Molecular Formula | C21Br1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.017 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 24 |
| LogP | 5.942 |
| Activity (Ki) in nM | 25.1189 |
| 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 | 0.993 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.99 |
| Xlogp3 | 6.64 |
| Wlogp | 5.41 |
| Mlogp | 4.64 |
| Silicos-it log p | 5.46 |
| Consensus log p | 5.23 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 0.000108 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000339 |
| Ali solubility (mol/l) | 8.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.65 |
| Silicos-it solubility (mg/ml) | 0.000876 |
| Silicos-it solubility (mol/l) | 0.00000225 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.96 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.271 |
| Logd | 4.66 |
| Logp | 6.878 |
| F (20%) | 0.049 |
| F (30%) | 0.701 |
| Mdck | - |
| Ppb | 99.02% |
| Vdss | 4.888 |
| Fu | 1.49% |
| Cyp1a2-inh | 0.652 |
| Cyp1a2-sub | 0.593 |
| Cyp2c19-inh | 0.973 |
| Cyp2c19-sub | 0.819 |
| Cl | 4.715 |
| T12 | 0.143 |
| H-ht | 0.986 |
| Dili | 0.917 |
| Roa | 0.835 |
| Fdamdd | 0.992 |
| Skinsen | 0.915 |
| Ec | 0.024 |
| Ei | 0.319 |
| Respiratory | 0.965 |
| Bcf | 2.707 |
| Igc50 | 5.047 |
| Lc50 | 6.781 |
| Lc50dm | 6.783 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.111 |
| Nr-ahr | 0.846 |
| Nr-aromatase | 0.871 |
| Nr-er | 0.193 |
| Nr-er-lbd | 0.183 |
| Nr-ppar-gamma | 0.963 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.873 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.923 |
| Vol | 367.148 |
| Dense | 1.057 |
| Flex | 0.059 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.4 |
| Synth | 4.307 |
| Fsp3 | 0.524 |
| Mce-18 | 66.25 |
| Natural product-likeness | 2.136 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |