| General Information | |
|---|---|
| ZINC ID | LY320135 |
| Molecular Weight (Da) | 383 |
| SMILES | COc1ccc2c(c1)oc(c2C(=O)c1ccc(cc1)C#N)c1ccc(cc1)OC |
| Molecular Formula | C24H17NO4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.22 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.35 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 72.46 |
| 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 | 1.22169363 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.61 |
| Xlogp3 | 4.99 |
| Wlogp | 5.22 |
| Mlogp | 2.06 |
| Silicos-it log p | 5.52 |
| Consensus log p | 4.28 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00104 |
| Esol solubility (mol/l) | 0.00000271 |
| Esol class | Moderately |
| Ali log s | -6.25 |
| Ali solubility (mg/ml) | 0.000215 |
| Ali solubility (mol/l) | 0.00000056 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.55 |
| Silicos-it solubility (mg/ml) | 0.00000109 |
| Silicos-it solubility (mol/l) | 2.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 2 |
| Synthetic accessibility | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.921 |
| Logd | 3.609 |
| Logp | 4.914 |
| F (20%) | 0.004 |
| F (30%) | 0.771 |
| Mdck | - |
| Ppb | 101.94% |
| Vdss | 0.536 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.734 |
| Cyp1a2-sub | 0.863 |
| Cyp2c19-inh | 0.389 |
| Cyp2c19-sub | 0.065 |
| Cl | 8.413 |
| T12 | 0.042 |
| H-ht | 0.946 |
| Dili | 0.981 |
| Roa | 0.083 |
| Fdamdd | 0.826 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.657 |
| Respiratory | 0.244 |
| Bcf | 2.217 |
| Igc50 | 5.296 |
| Lc50 | 6.851 |
| Lc50dm | 6.871 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.285 |
| Nr-ahr | 0.622 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.87 |
| Nr-er-lbd | 0.828 |
| Nr-ppar-gamma | 0.347 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.871 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.882 |
| Vol | 401.318 |
| Dense | 0.955 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.442 |
| Synth | 2.137 |
| Fsp3 | 0.083 |
| Mce-18 | 22 |
| Natural product-likeness | -0.257 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |