| General Information | |
|---|---|
| ZINC ID | ZINC000096270890 |
| Molecular Weight (Da) | 312 |
| SMILES | Cc1c(O)c(C)c2cc(Cc3ccc(F)cc3)c(=O)oc2c1C |
| Molecular Formula | C19F1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.492 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 23 |
| LogP | 5.383 |
| Activity (Ki) in nM | 446.684 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96650862 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.19 |
| Xlogp3 | 4.68 |
| Wlogp | 4.57 |
| Mlogp | 3.82 |
| Silicos-it log p | 5.8 |
| Consensus log p | 4.41 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 2.44E-03 |
| Esol solubility (mol/l) | 7.80E-06 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.07E-03 |
| Ali solubility (mol/l) | 3.41E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.38 |
| Silicos-it solubility (mg/ml) | 1.30E-05 |
| Silicos-it solubility (mol/l) | 4.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.232 |
| Logd | 3.549 |
| Logp | 4.383 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.70E-05 |
| Ppb | 1.0059 |
| Vdss | 0.356 |
| Fu | 0.0066 |
| Cyp1a2-inh | 0.694 |
| Cyp1a2-sub | 0.919 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.304 |
| Cl | 7.44 |
| T12 | 0.164 |
| H-ht | 0.909 |
| Dili | 0.964 |
| Roa | 0.382 |
| Fdamdd | 0.807 |
| Skinsen | 0.459 |
| Ec | 0.004 |
| Ei | 0.685 |
| Respiratory | 0.168 |
| Bcf | 2.373 |
| Igc50 | 5 |
| Lc50 | 5.557 |
| Lc50dm | 6.582 |
| Nr-ar | 0.079 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.221 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.613 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.826 |
| Sr-p53 | 0.245 |
| Vol | 322.857 |
| Dense | 0.967 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.723 |
| Fsp3 | 2.382 |
| Mce-18 | 0.211 |
| Natural product-likeness | 19 |
| Alarm nmr | 0.28 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |