| General Information | |
|---|---|
| ZINC ID | ZINC000042887928 |
| Molecular Weight (Da) | 397 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(Cl)c3)cc1OC2(C)C |
| Molecular Formula | C25Cl1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.566 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 6.87 |
| Activity (Ki) in nM | 3.548 |
| 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 | 1.067 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.25 |
| Xlogp3 | 9 |
| Wlogp | 6.98 |
| Mlogp | 5.47 |
| Silicos-it log p | 6.44 |
| Consensus log p | 6.43 |
| Esol log s | -8.16 |
| Esol solubility (mg/ml) | 0.00000277 |
| Esol solubility (mol/l) | 6.98E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.51 |
| Ali solubility (mg/ml) | 0.00000012 |
| Ali solubility (mol/l) | 3.10E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.82 |
| Silicos-it solubility (mg/ml) | 0.00000598 |
| Silicos-it solubility (mol/l) | 1.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.33 |
| 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 | 4.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.839 |
| Logd | 5.395 |
| Logp | 8.13 |
| F (20%) | 0.976 |
| F (30%) | 0.979 |
| Mdck | 8.24E-06 |
| Ppb | 1.0121 |
| Vdss | 7.172 |
| Fu | 0.023 |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.631 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.681 |
| Cl | 2.955 |
| T12 | 0.052 |
| H-ht | 0.905 |
| Dili | 0.273 |
| Roa | 0.144 |
| Fdamdd | 0.952 |
| Skinsen | 0.256 |
| Ec | 0.004 |
| Ei | 0.351 |
| Respiratory | 0.255 |
| Bcf | 3.375 |
| Igc50 | 5.222 |
| Lc50 | 6.345 |
| Lc50dm | 6.419 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.156 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.499 |
| Nr-ppar-gamma | 0.333 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.177 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.726 |
| Vol | 421.067 |
| Dense | 0.941 |
| Flex | 0.091 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.554 |
| Synth | 3.587 |
| Fsp3 | 0.44 |
| Mce-18 | 88.5 |
| Natural product-likeness | 1.149 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |