| General Information | |
|---|---|
| ZINC ID | ZINC000096282638 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCC/C=CC/C=CCCCCCCCC(=O)NCc1ccccc1 |
| Molecular Formula | C25N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.85 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 27 |
| LogP | 7.578 |
| Activity (Ki) in nM | 4073.803 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.6910333 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.36 |
| Xlogp3 | 6.67 |
| Wlogp | 6.96 |
| Mlogp | 3.42 |
| Silicos-it log p | 6.29 |
| Consensus log p | 5.43 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 0.0000927 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -7.82 |
| Ali solubility (mg/ml) | 0.00000694 |
| Ali solubility (mol/l) | 1.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000046 |
| Silicos-it solubility (mol/l) | 9.98E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.017 |
| Logd | 4.521 |
| Logp | 5.675 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 3.79E-05 |
| Ppb | 0.9937 |
| Vdss | 2.715 |
| Fu | 0.0045 |
| Cyp1a2-inh | 0.193 |
| Cyp1a2-sub | 0.693 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.07 |
| Cl | 5.264 |
| T12 | 0.907 |
| H-ht | 0.234 |
| Dili | 0.023 |
| Roa | 0.046 |
| Fdamdd | 0.054 |
| Skinsen | 0.963 |
| Ec | 0.004 |
| Ei | 0.039 |
| Respiratory | 0.4 |
| Bcf | 1.415 |
| Igc50 | 5.36 |
| Lc50 | 3.116 |
| Lc50dm | 4.712 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.239 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.622 |
| Sr-are | 0.457 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.673 |
| Sr-p53 | 0.016 |
| Vol | 436.368 |
| Dense | 0.846 |
| Flex | 1.889 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.244 |
| Synth | 2.2 |
| Fsp3 | 0.56 |
| Mce-18 | 5 |
| Natural product-likeness | 0.22 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |