| General Information | |
|---|---|
| ZINC ID | ZINC000135881651 |
| Molecular Weight (Da) | 190 |
| SMILES | C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C |
| Molecular Formula | C14 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 63.17 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 0 |
| Heavy Atoms | 14 |
| LogP | 4.307 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 0 |
| 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 | 0.60233599 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.12 |
| Xlogp3 | 4.47 |
| Wlogp | 4.34 |
| Mlogp | 4.37 |
| Silicos-it log p | 3.73 |
| Consensus log p | 4.01 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 2.78E-02 |
| Esol solubility (mol/l) | 1.46E-04 |
| Esol class | Soluble |
| Ali log s | -4.19 |
| Ali solubility (mg/ml) | 1.23E-02 |
| Ali solubility (mol/l) | 6.46E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.16 |
| Silicos-it solubility (mg/ml) | 1.33E-01 |
| Silicos-it solubility (mol/l) | 6.97E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.622 |
| Logd | 4.474 |
| Logp | 4.921 |
| F (20%) | 0.599 |
| F (30%) | 0.043 |
| Mdck | 2.41E-05 |
| Ppb | 0.944 |
| Vdss | 3.313 |
| Fu | 0.0823 |
| Cyp1a2-inh | 0.634 |
| Cyp1a2-sub | 0.64 |
| Cyp2c19-inh | 0.347 |
| Cyp2c19-sub | 0.795 |
| Cl | 3.539 |
| T12 | 0.26 |
| H-ht | 0.199 |
| Dili | 0.12 |
| Roa | 0.051 |
| Fdamdd | 0.905 |
| Skinsen | 0.559 |
| Ec | 0.746 |
| Ei | 0.935 |
| Respiratory | 0.523 |
| Bcf | 3.244 |
| Igc50 | 4.58 |
| Lc50 | 5.634 |
| Lc50dm | 6.183 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.107 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.127 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.584 |
| Sr-mmp | 0.39 |
| Sr-p53 | 0.029 |
| Vol | 228.314 |
| Dense | 0.833 |
| Flex | 13 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.499 |
| Fsp3 | 4.261 |
| Mce-18 | 0.714 |
| Natural product-likeness | 32 |
| Alarm nmr | 2.952 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |