| General Information | |
|---|---|
| ZINC ID | ZINC000299823082 |
| Molecular Weight (Da) | 258 |
| SMILES | Cc1c(O)ccc2c1OC1=C(CC[C@@H](C)C1)C2(C)C |
| Molecular Formula | C17O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 78.256 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 0 |
| Heavy Atoms | 19 |
| LogP | 4.455 |
| Activity (Ki) in nM | 1000 |
| 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 | 0.9431532 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.25 |
| Xlogp3 | 4.4 |
| Wlogp | 4.44 |
| Mlogp | 3.47 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.97 |
| Esol log s | -4.45 |
| Esol solubility (mg/ml) | 9.22E-03 |
| Esol solubility (mol/l) | 3.57E-05 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 4.75E-03 |
| Ali solubility (mol/l) | 1.84E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.78 |
| Silicos-it solubility (mg/ml) | 4.26E-03 |
| Silicos-it solubility (mol/l) | 1.65E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.953 |
| Logd | 4.392 |
| Logp | 5.242 |
| F (20%) | 0.9 |
| F (30%) | 0.92 |
| Mdck | 2.30E-05 |
| Ppb | 0.9825 |
| Vdss | 2.926 |
| Fu | 0.0333 |
| Cyp1a2-inh | 0.959 |
| Cyp1a2-sub | 0.756 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.795 |
| Cl | 5.596 |
| T12 | 0.246 |
| H-ht | 0.026 |
| Dili | 0.114 |
| Roa | 0.477 |
| Fdamdd | 0.812 |
| Skinsen | 0.906 |
| Ec | 0.035 |
| Ei | 0.911 |
| Respiratory | 0.926 |
| Bcf | 2.099 |
| Igc50 | 4.46 |
| Lc50 | 5.039 |
| Lc50dm | 5.12 |
| Nr-ar | 0.459 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.091 |
| Nr-aromatase | 0.396 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.07 |
| Nr-ppar-gamma | 0.154 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.19 |
| Sr-mmp | 0.801 |
| Sr-p53 | 0.183 |
| Vol | 283.953 |
| Dense | 0.909 |
| Flex | 16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.745 |
| Fsp3 | 3.553 |
| Mce-18 | 0.529 |
| Natural product-likeness | 64.308 |
| Alarm nmr | 1.172 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |