| General Information | |
|---|---|
| ZINC ID | ZINC000072107294 |
| Molecular Weight (Da) | 456 |
| SMILES | C#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC |
| Molecular Formula | C29N1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.515 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 33 |
| LogP | 8.455 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 55.4 |
| 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 | 1.0901829 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.55 |
| Xlogp3 | 2.38 |
| Wlogp | 7.06 |
| Mlogp | 1.77 |
| Silicos-it log p | 2.93 |
| Consensus log p | 2.82 |
| Esol log s | -3.76 |
| Esol solubility (mg/ml) | 0.0727 |
| Esol solubility (mol/l) | 0.000174 |
| Esol class | Soluble |
| Ali log s | -4 |
| Ali solubility (mg/ml) | 0.0419 |
| Ali solubility (mol/l) | 0.0001 |
| Ali class | Soluble |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 0.000127 |
| Silicos-it solubility (mol/l) | 0.0000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.16 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.865 |
| Logd | 3.696 |
| Logp | 3.242 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.98% |
| Vdss | 1.292 |
| Fu | 1.68% |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.807 |
| Cyp2c19-inh | 0.682 |
| Cyp2c19-sub | 0.201 |
| Cl | 3.367 |
| T12 | 0.945 |
| H-ht | 0.25 |
| Dili | 0.038 |
| Roa | 0.002 |
| Fdamdd | 0.788 |
| Skinsen | 0.962 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.722 |
| Bcf | 1.091 |
| Igc50 | 5.076 |
| Lc50 | 2.608 |
| Lc50dm | 4.349 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.462 |
| Nr-er | 0.079 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.729 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.912 |
| Sr-mmp | 0.36 |
| Sr-p53 | 0.152 |
| Vol | 526.416 |
| Dense | 0.865 |
| Flex | 3.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.093 |
| Synth | 3.557 |
| Fsp3 | 0.586 |
| Mce-18 | 3 |
| Natural product-likeness | 0.493 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |