| General Information | |
|---|---|
| ZINC ID | ZINC000044386896 |
| Molecular Weight (Da) | 379 |
| SMILES | CCCCCCCCCCCC[P@](=O)(OCC)Oc1ccc(C#N)cc1 |
| Molecular Formula | C21N1O3P1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.459 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 26 |
| LogP | 6.651 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 69.13 |
| 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 | 0.645 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.86 |
| Xlogp3 | 6.96 |
| Wlogp | 7.09 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.69 |
| Consensus log p | 5.7 |
| Esol log s | -5.76 |
| Esol solubility (mg/ml) | 0.000662 |
| Esol solubility (mol/l) | 0.00000174 |
| Esol class | Moderately |
| Ali log s | -8.23 |
| Ali solubility (mg/ml) | 0.00000226 |
| Ali solubility (mol/l) | 5.95E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 0.0000106 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.67 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| 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 | 5.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.294 |
| Logd | 4.058 |
| Logp | 6.474 |
| F (20%) | 0.005 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 98.82% |
| Vdss | 1.572 |
| Fu | 0.32% |
| Cyp1a2-inh | 0.394 |
| Cyp1a2-sub | 0.295 |
| Cyp2c19-inh | 0.703 |
| Cyp2c19-sub | 0.146 |
| Cl | 4.856 |
| T12 | 0.048 |
| H-ht | 0.258 |
| Dili | 0.78 |
| Roa | 0.122 |
| Fdamdd | 0.876 |
| Skinsen | 0.928 |
| Ec | 0.567 |
| Ei | 0.978 |
| Respiratory | 0.924 |
| Bcf | 1.968 |
| Igc50 | 5.578 |
| Lc50 | 6.514 |
| Lc50dm | 6.68 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.943 |
| Nr-aromatase | 0.993 |
| Nr-er | 0.698 |
| Nr-er-lbd | 0.408 |
| Nr-ppar-gamma | 0.51 |
| Sr-are | 0.535 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.656 |
| Sr-p53 | 0.027 |
| Vol | 407.228 |
| Dense | 0.931 |
| Flex | 1.875 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.241 |
| Synth | 2.849 |
| Fsp3 | 0.667 |
| Mce-18 | 16 |
| Natural product-likeness | -0.339 |
| Alarm nmr | 1 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |