| General Information | |
|---|---|
| ZINC ID | MDMB-Fubinaca |
| Molecular Weight (Da) | 397 |
| SMILES | COC(=O)[C@H](C(C)(C)C)NC(=O)c1nn(c2c1cccc2)Cc1ccc(cc1)F |
| Molecular Formula | C22H24FN3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.3 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.96 |
| Activity (Ki) in nM | 0.129 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 0.93690639 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.96 |
| Xlogp3 | 4.56 |
| Wlogp | 3.96 |
| Mlogp | 3.17 |
| Silicos-it log p | 3.79 |
| Consensus log p | 3.89 |
| Esol log s | -5.03 |
| Esol solubility (mg/ml) | 3.69E-03 |
| Esol solubility (mol/l) | 9.30E-06 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 6.01E-04 |
| Ali solubility (mol/l) | 1.51E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.55 |
| Silicos-it solubility (mg/ml) | 1.13E-04 |
| Silicos-it solubility (mol/l) | 2.84E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.915 |
| Logd | 3.81 |
| Logp | 4.311 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 2.48E-05 |
| Ppb | 93.08% |
| Vdss | 1.001 |
| Fu | 7.65% |
| Cyp1a2-inh | 0.448 |
| Cyp1a2-sub | 0.201 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.555 |
| Cl | 9.099 |
| T12 | 0.025 |
| H-ht | 0.393 |
| Dili | 0.669 |
| Roa | 0.039 |
| Fdamdd | 0.834 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.239 |
| Bcf | 1.043 |
| Igc50 | 4.218 |
| Lc50 | 5.15 |
| Lc50dm | 6.99 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.103 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.185 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.654 |
| Sr-are | 0.47 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.373 |
| Sr-p53 | 0.051 |
| Vol | 405.099 |
| Dense | 0.98 |
| Flex | 0.444 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.669 |
| Synth | 2.705 |
| Fsp3 | 0.318 |
| Mce-18 | 42 |
| Natural product-likeness | -1.146 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |