| General Information | |
|---|---|
| ZINC ID | ZINC000095578651 |
| Molecular Weight (Da) | 366 |
| SMILES | CCCCCc1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1 |
| Molecular Formula | C23O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.829 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 6.264 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 48.67 |
| 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 | 1.139 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.35 |
| Xlogp3 | 6.2 |
| Wlogp | 5.13 |
| Mlogp | 3.74 |
| Silicos-it log p | 6.51 |
| Consensus log p | 5.19 |
| Esol log s | -5.93 |
| Esol solubility (mg/ml) | 0.000432 |
| Esol solubility (mol/l) | 0.00000118 |
| Esol class | Moderately |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.0000361 |
| Ali solubility (mol/l) | 9.84E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 0.00000066 |
| Silicos-it solubility (mol/l) | 1.81E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.13 |
| 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 | 3 |
| Synthetic accessibility | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.012 |
| Logd | 4.482 |
| Logp | 5.946 |
| F (20%) | 0.028 |
| F (30%) | 0.365 |
| Mdck | 1.63E-05 |
| Ppb | 0.9983 |
| Vdss | 0.44 |
| Fu | 0.0107 |
| Cyp1a2-inh | 0.672 |
| Cyp1a2-sub | 0.96 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.541 |
| Cl | 7.064 |
| T12 | 0.247 |
| H-ht | 0.42 |
| Dili | 0.935 |
| Roa | 0.248 |
| Fdamdd | 0.758 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.186 |
| Respiratory | 0.063 |
| Bcf | 2.721 |
| Igc50 | 5.152 |
| Lc50 | 5.842 |
| Lc50dm | 6.158 |
| Nr-ar | 0.351 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.564 |
| Nr-aromatase | 0.403 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.627 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.27 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.449 |
| Sr-p53 | 0.348 |
| Vol | 394.764 |
| Dense | 0.928 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.409 |
| Synth | 2.25 |
| Fsp3 | 0.348 |
| Mce-18 | 17 |
| Natural product-likeness | 0.435 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |