| General Information | |
|---|---|
| ZINC ID | ZINC000044351483 |
| Molecular Weight (Da) | 295 |
| SMILES | CCCCCCCCC/C=C/C=C/C(=O)NCC(C)(C)O |
| Molecular Formula | C18N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.159 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 21 |
| LogP | 4.527 |
| Activity (Ki) in nM | 4570.88 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.47792154 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.22 |
| Xlogp3 | 5.16 |
| Wlogp | 4.13 |
| Mlogp | 3.18 |
| Silicos-it log p | 4.71 |
| Consensus log p | 4.28 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 0.0255 |
| Esol solubility (mol/l) | 0.0000862 |
| Esol class | Moderately |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 0.000338 |
| Ali solubility (mol/l) | 0.00000114 |
| Ali class | Moderately |
| Silicos-it logsw | -4.33 |
| Silicos-it solubility (mg/ml) | 0.0138 |
| Silicos-it solubility (mol/l) | 0.0000468 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.44 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.334 |
| Logd | 3.645 |
| Logp | 4.006 |
| F (20%) | 0.012 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 94.92% |
| Vdss | 0.732 |
| Fu | 4.45% |
| Cyp1a2-inh | 0.23 |
| Cyp1a2-sub | 0.408 |
| Cyp2c19-inh | 0.694 |
| Cyp2c19-sub | 0.72 |
| Cl | 6.935 |
| T12 | 0.515 |
| H-ht | 0.248 |
| Dili | 0.012 |
| Roa | 0.629 |
| Fdamdd | 0.887 |
| Skinsen | 0.967 |
| Ec | 0.049 |
| Ei | 0.196 |
| Respiratory | 0.872 |
| Bcf | 0.407 |
| Igc50 | 3.961 |
| Lc50 | 3.752 |
| Lc50dm | 3.989 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.448 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.815 |
| Sr-mmp | 0.19 |
| Sr-p53 | 0.972 |
| Vol | 340.552 |
| Dense | 0.867 |
| Flex | 4.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.42 |
| Synth | 2.697 |
| Fsp3 | 0.722 |
| Mce-18 | 0 |
| Natural product-likeness | 1.087 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |