| General Information | |
|---|---|
| ZINC ID | ZINC000096270885 |
| Molecular Weight (Da) | 322 |
| SMILES | COc1ccccc1Cc1cc2c(C)ccc(C(C)C)c2oc1=O |
| Molecular Formula | C21O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.153 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.65 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 39.44 |
| 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 | 0.97376644 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.68 |
| Xlogp3 | 5.3 |
| Wlogp | 4.82 |
| Mlogp | 3.89 |
| Silicos-it log p | 6 |
| Consensus log p | 4.74 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 1.26E-03 |
| Esol solubility (mol/l) | 3.92E-06 |
| Esol class | Moderately |
| Ali log s | -5.88 |
| Ali solubility (mg/ml) | 4.26E-04 |
| Ali solubility (mol/l) | 1.32E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.85 |
| Silicos-it solubility (mg/ml) | 4.58E-06 |
| Silicos-it solubility (mol/l) | 1.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.487 |
| Logd | 4.441 |
| Logp | 4.805 |
| F (20%) | 0.006 |
| F (30%) | 0.745 |
| Mdck | 2.55E-05 |
| Ppb | 1.0006 |
| Vdss | 0.374 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.799 |
| Cyp1a2-sub | 0.959 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.617 |
| Cl | 5.026 |
| T12 | 0.179 |
| H-ht | 0.866 |
| Dili | 0.968 |
| Roa | 0.209 |
| Fdamdd | 0.221 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.145 |
| Respiratory | 0.16 |
| Bcf | 2.766 |
| Igc50 | 4.637 |
| Lc50 | 5.477 |
| Lc50dm | 5.262 |
| Nr-ar | 0.321 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.653 |
| Nr-aromatase | 0.659 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.187 |
| Nr-ppar-gamma | 0.066 |
| Sr-are | 0.259 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.422 |
| Sr-p53 | 0.265 |
| Vol | 351.382 |
| Dense | 0.917 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.646 |
| Fsp3 | 2.296 |
| Mce-18 | 0.286 |
| Natural product-likeness | 18 |
| Alarm nmr | 0.064 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |