| General Information | |
|---|---|
| ZINC ID | ZINC000013814029 |
| Molecular Weight (Da) | 310 |
| SMILES | CCCC(C)(C)c1ccc(-c2cc(C)ccc2C(C)C)c(O)c1 |
| Molecular Formula | C22O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.988 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 7.074 |
| Activity (Ki) in nM | 112.202 |
| Polar Surface Area (PSA) | 20.23 |
| 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 | 1.13778066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 4.27 |
| Xlogp3 | 7.44 |
| Wlogp | 6.57 |
| Mlogp | 5.5 |
| Silicos-it log p | 6.7 |
| Consensus log p | 6.1 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.0000963 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.00000624 |
| Ali solubility (mol/l) | 2.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.00000869 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.91 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.663 |
| Logd | 5.514 |
| Logp | 7.286 |
| F (20%) | 0.975 |
| F (30%) | 0.998 |
| Mdck | 1.00E-05 |
| Ppb | 0.9998 |
| Vdss | 2.158 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.549 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.736 |
| Cyp2c19-sub | 0.356 |
| Cl | 4.062 |
| T12 | 0.047 |
| H-ht | 0.036 |
| Dili | 0.293 |
| Roa | 0.262 |
| Fdamdd | 0.384 |
| Skinsen | 0.145 |
| Ec | 0.079 |
| Ei | 0.957 |
| Respiratory | 0.055 |
| Bcf | 2.842 |
| Igc50 | 5.258 |
| Lc50 | 6.101 |
| Lc50dm | 6.524 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.051 |
| Nr-aromatase | 0.45 |
| Nr-er | 0.74 |
| Nr-er-lbd | 0.852 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.76 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.361 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.228 |
| Vol | 364.927 |
| Dense | 0.85 |
| 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 | 0 |
| Toxicophores | 1 |
| Qed | 0.662 |
| Synth | 2.357 |
| Fsp3 | 0.455 |
| Mce-18 | 16 |
| Natural product-likeness | 0.108 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |