| General Information | |
|---|---|
| ZINC ID | ZINC000095579918 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCc1cc(O)c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1 |
| Molecular Formula | C21Cl1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.402 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 6.694 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 50.44 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.12622058 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.72 |
| Xlogp3 | 6.53 |
| Wlogp | 5.48 |
| Mlogp | 4.37 |
| Silicos-it log p | 6.53 |
| Consensus log p | 5.33 |
| Esol log s | -6.24 |
| Esol solubility (mg/ml) | 0.000203 |
| Esol solubility (mol/l) | 0.00000057 |
| Esol class | Poorly sol |
| Ali log s | -7.39 |
| Ali solubility (mg/ml) | 0.0000147 |
| Ali solubility (mol/l) | 4.11E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 0.00000104 |
| Silicos-it solubility (mol/l) | 2.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.84 |
| Lipinski number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.661 |
| Logd | 4.501 |
| Logp | 6.134 |
| F (20%) | 0.613 |
| F (30%) | 0.991 |
| Mdck | 1.17E-05 |
| Ppb | 1.0049 |
| Vdss | 0.563 |
| Fu | 0.006 |
| Cyp1a2-inh | 0.75 |
| Cyp1a2-sub | 0.618 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.075 |
| Cl | 4.485 |
| T12 | 0.174 |
| H-ht | 0.428 |
| Dili | 0.924 |
| Roa | 0.66 |
| Fdamdd | 0.925 |
| Skinsen | 0.668 |
| Ec | 0.003 |
| Ei | 0.756 |
| Respiratory | 0.056 |
| Bcf | 2.843 |
| Igc50 | 5.365 |
| Lc50 | 5.864 |
| Lc50dm | 6.179 |
| Nr-ar | 0.105 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.385 |
| Nr-er | 0.603 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.802 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.378 |
| Sr-mmp | 0.958 |
| Sr-p53 | 0.739 |
| Vol | 366.593 |
| Dense | 0.971 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.47 |
| Synth | 2.323 |
| Fsp3 | 0.286 |
| Mce-18 | 17 |
| Natural product-likeness | 0.329 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |