| General Information | |
|---|---|
| ZINC ID | ZINC000238754193 |
| Molecular Weight (Da) | 325 |
| SMILES | CCC/C=CC#C/C=CC=CCC/C=C/C=C/C(=O)NCC(C)C |
| Molecular Formula | C22N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.139 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 24 |
| LogP | 5.845 |
| Activity (Ki) in nM | 9120.108 |
| 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 | 1.12720966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.87 |
| Xlogp3 | 5.05 |
| Wlogp | 5.2 |
| Mlogp | 2.34 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.26 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 0.00323 |
| Esol solubility (mol/l) | 0.0000084 |
| Esol class | Moderately |
| Ali log s | -6.08 |
| Ali solubility (mg/ml) | 0.000322 |
| Ali solubility (mol/l) | 0.00000083 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 0.000187 |
| Silicos-it solubility (mol/l) | 0.00000048 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.468 |
| Logd | 4.566 |
| Logp | 4.815 |
| F (20%) | 0.005 |
| F (30%) | 0.867 |
| Mdck | 3.26E-05 |
| Ppb | 1.0017 |
| Vdss | 0.731 |
| Fu | 0.0157 |
| Cyp1a2-inh | 0.868 |
| Cyp1a2-sub | 0.207 |
| Cyp2c19-inh | 0.971 |
| Cyp2c19-sub | 0.628 |
| Cl | 8.001 |
| T12 | 0.599 |
| H-ht | 0.975 |
| Dili | 0.94 |
| Roa | 0.719 |
| Fdamdd | 0.933 |
| Skinsen | 0.974 |
| Ec | 0.06 |
| Ei | 0.618 |
| Respiratory | 0.945 |
| Bcf | 1.294 |
| Igc50 | 4.629 |
| Lc50 | 6.187 |
| Lc50dm | 6.104 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.031 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.971 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.002 |
| Sr-p53 | 0.683 |
| Vol | 387.763 |
| Dense | 0.839 |
| Flex | 1.571 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.438 |
| Synth | 3.545 |
| Fsp3 | 0.409 |
| Mce-18 | 0 |
| Natural product-likeness | 1.46 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |