| General Information | |
|---|---|
| ZINC ID | ZINC000028826568 |
| Molecular Weight (Da) | 351 |
| SMILES | C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(C#N)CCCCC2)cc1O |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.537 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 6.042 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 64.25 |
| 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 | 0.98735374 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.41 |
| Xlogp3 | 5.73 |
| Wlogp | 5.84 |
| Mlogp | 3.78 |
| Silicos-it log p | 5.1 |
| Consensus log p | 4.77 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 0.000879 |
| Esol solubility (mol/l) | 0.0000025 |
| Esol class | Moderately |
| Ali log s | -6.85 |
| Ali solubility (mg/ml) | 0.0000501 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.13 |
| Silicos-it solubility (mg/ml) | 0.00263 |
| Silicos-it solubility (mol/l) | 0.00000748 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.053 |
| Logd | 4.007 |
| Logp | 5.959 |
| F (20%) | 0.983 |
| F (30%) | 0.211 |
| Mdck | 1.85E-05 |
| Ppb | 0.9741 |
| Vdss | 6.643 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.688 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.278 |
| Cl | 4.224 |
| T12 | 0.078 |
| H-ht | 0.303 |
| Dili | 0.198 |
| Roa | 0.872 |
| Fdamdd | 0.944 |
| Skinsen | 0.164 |
| Ec | 0.011 |
| Ei | 0.717 |
| Respiratory | 0.977 |
| Bcf | 1.76 |
| Igc50 | 4.885 |
| Lc50 | 6.566 |
| Lc50dm | 6.772 |
| Nr-ar | 0.459 |
| Nr-ar-lbd | 0.92 |
| Nr-ahr | 0.638 |
| Nr-aromatase | 0.845 |
| Nr-er | 0.942 |
| Nr-er-lbd | 0.905 |
| Nr-ppar-gamma | 0.693 |
| Sr-are | 0.857 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.883 |
| Sr-mmp | 0.976 |
| Sr-p53 | 0.959 |
| Vol | 390.817 |
| Dense | 0.899 |
| Flex | 0.15 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.672 |
| Synth | 3.909 |
| Fsp3 | 0.522 |
| Mce-18 | 71.429 |
| Natural product-likeness | 1.517 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |