| General Information | |
|---|---|
| ZINC ID | ZINC000028822102 |
| Molecular Weight (Da) | 298 |
| SMILES | Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1 |
| Molecular Formula | C20O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.767 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 5.14 |
| Activity (Ki) in nM | 56.234 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06570971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.27 |
| Xlogp3 | 5.09 |
| Wlogp | 4.73 |
| Mlogp | 4.13 |
| Silicos-it log p | 5.47 |
| Consensus log p | 4.54 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00319 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -5.68 |
| Ali solubility (mg/ml) | 0.00062 |
| Ali solubility (mol/l) | 0.00000208 |
| Ali class | Moderately |
| Silicos-it logsw | -6.57 |
| Silicos-it solubility (mg/ml) | 0.0000811 |
| Silicos-it solubility (mol/l) | 0.00000027 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.51 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.27 |
| Logd | 4.129 |
| Logp | 5.479 |
| F (20%) | 0.966 |
| F (30%) | 0.99 |
| Mdck | 1.24E-05 |
| Ppb | 0.9718 |
| Vdss | 0.998 |
| Fu | 0.0279 |
| Cyp1a2-inh | 0.749 |
| Cyp1a2-sub | 0.873 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.105 |
| Cl | 7.013 |
| T12 | 0.237 |
| H-ht | 0.087 |
| Dili | 0.031 |
| Roa | 0.158 |
| Fdamdd | 0.361 |
| Skinsen | 0.852 |
| Ec | 0.067 |
| Ei | 0.926 |
| Respiratory | 0.19 |
| Bcf | 1.969 |
| Igc50 | 4.969 |
| Lc50 | 5.27 |
| Lc50dm | 5.569 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.256 |
| Nr-er | 0.718 |
| Nr-er-lbd | 0.061 |
| Nr-ppar-gamma | 0.457 |
| Sr-are | 0.631 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.576 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.202 |
| Vol | 339.125 |
| Dense | 0.879 |
| Flex | 0.417 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.838 |
| Synth | 2.332 |
| Fsp3 | 0.4 |
| Mce-18 | 15 |
| Natural product-likeness | 0.201 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |