| General Information | |
|---|---|
| ZINC ID | ZINC000029561265 |
| Molecular Weight (Da) | 385 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C=O)C[C@H]21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.463 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.62 |
| Activity (Ki) in nM | 117.49 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0.99715143 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.13 |
| Xlogp3 | 9.23 |
| Wlogp | 6.43 |
| Mlogp | 4.28 |
| Silicos-it log p | 6.39 |
| Consensus log p | 6.09 |
| Esol log s | -7.74 |
| Esol solubility (mg/ml) | 0.00000707 |
| Esol solubility (mol/l) | 1.84E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.11 |
| Ali solubility (mg/ml) | 3.01E-08 |
| Ali solubility (mol/l) | 7.83E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 0.0000818 |
| Silicos-it solubility (mol/l) | 0.00000021 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.09 |
| 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 | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.58 |
| Logd | 5.022 |
| Logp | 8.087 |
| F (20%) | 0.999 |
| F (30%) | 0.991 |
| Mdck | 1.16E-05 |
| Ppb | 0.9895 |
| Vdss | 5.266 |
| Fu | 0.0213 |
| Cyp1a2-inh | 0.22 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.848 |
| Cyp2c19-sub | 0.825 |
| Cl | 2.836 |
| T12 | 0.049 |
| H-ht | 0.679 |
| Dili | 0.189 |
| Roa | 0.104 |
| Fdamdd | 0.905 |
| Skinsen | 0.934 |
| Ec | 0.027 |
| Ei | 0.737 |
| Respiratory | 0.966 |
| Bcf | 1.925 |
| Igc50 | 5.175 |
| Lc50 | 5.726 |
| Lc50dm | 5.73 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.446 |
| Nr-er | 0.715 |
| Nr-er-lbd | 0.823 |
| Nr-ppar-gamma | 0.145 |
| Sr-are | 0.551 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.068 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.21 |
| Vol | 428.475 |
| Dense | 0.897 |
| Flex | 0.412 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.435 |
| Synth | 3.863 |
| Fsp3 | 0.64 |
| Mce-18 | 71.366 |
| Natural product-likeness | 1.862 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |