| General Information | |
|---|---|
| ZINC ID | ZINC000014722312 |
| Molecular Weight (Da) | 289 |
| SMILES | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O |
| Molecular Formula | C18N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.508 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 21 |
| LogP | 3.194 |
| Activity (Ki) in nM | 1380.38 |
| 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 | 0.45500269 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.79 |
| Xlogp3 | 3.46 |
| Wlogp | 3.45 |
| Mlogp | 2.92 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.56 |
| Esol log s | -3.15 |
| Esol solubility (mg/ml) | 0.203 |
| Esol solubility (mol/l) | 0.000701 |
| Esol class | Soluble |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.0192 |
| Ali solubility (mol/l) | 0.0000664 |
| Ali class | Moderately |
| Silicos-it logsw | -2.17 |
| Silicos-it solubility (mg/ml) | 1.94 |
| Silicos-it solubility (mol/l) | 0.0067 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.61 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.251 |
| Logd | 0.729 |
| Logp | 0.546 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 82.25% |
| Vdss | 1.048 |
| Fu | 12.80% |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.179 |
| Cyp2c19-inh | 0.459 |
| Cyp2c19-sub | 0.442 |
| Cl | 3.126 |
| T12 | 0.703 |
| H-ht | 0.292 |
| Dili | 0.017 |
| Roa | 0.728 |
| Fdamdd | 0.905 |
| Skinsen | 0.967 |
| Ec | 0.038 |
| Ei | 0.249 |
| Respiratory | 0.944 |
| Bcf | 0.355 |
| Igc50 | 3.089 |
| Lc50 | 3.091 |
| Lc50dm | 4.138 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.132 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.969 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.68 |
| Sr-mmp | 0.014 |
| Sr-p53 | 0.949 |
| Vol | 332.643 |
| Dense | 0.869 |
| Flex | 1.667 |
| 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 | 0.639 |
| Synth | 3.428 |
| Fsp3 | 0.389 |
| Mce-18 | 0 |
| Natural product-likeness | 1.104 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |