| General Information | |
|---|---|
| ZINC ID | vicasinabin |
| Molecular Weight (Da) | 358 |
| SMILES | C(C)(C)(C)c1nc(c2c(n1)n(nn2)Cc1nnnn1C)N1C[C@H](CC1)O |
| Molecular Formula | C15H22N10O |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.58 |
| HBA | 11 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.58 |
| Activity (Ki) in nM | 1.413 |
| Polar Surface Area (PSA) | 123.56 |
| 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 | 0.49914786 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.58 |
| Xlogp3 | 0.68 |
| Wlogp | -0.72 |
| Mlogp | 0.97 |
| Silicos-it log p | -0.78 |
| Consensus log p | 0.55 |
| Esol log s | -2.62 |
| Esol solubility (mg/ml) | 8.50E-01 |
| Esol solubility (mol/l) | 2.37E-03 |
| Esol class | Soluble |
| Ali log s | -2.85 |
| Ali solubility (mg/ml) | 5.04E-01 |
| Ali solubility (mol/l) | 1.41E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -2.35 |
| Silicos-it solubility (mg/ml) | 1.60E+00 |
| Silicos-it solubility (mol/l) | 4.46E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.382 |
| Logd | 1.473 |
| Logp | 1.14 |
| F (20%) | 0.978 |
| F (30%) | 0.984 |
| Mdck | 2.67E-05 |
| Ppb | 80.53% |
| Vdss | 2.057 |
| Fu | 15.47% |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.064 |
| Cyp2c19-sub | 0.452 |
| Cl | 6.138 |
| T12 | 0.63 |
| H-ht | 0.126 |
| Dili | 0.903 |
| Roa | 0.321 |
| Fdamdd | 0.95 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.956 |
| Bcf | 0.312 |
| Igc50 | 1.669 |
| Lc50 | 2.486 |
| Lc50dm | 3.607 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.102 |
| Nr-er-lbd | 0.165 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.65 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.116 |
| Sr-p53 | 0.003 |
| Vol | 336.709 |
| Dense | 1.064 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.669 |
| Synth | 3.463 |
| Fsp3 | 0.667 |
| Mce-18 | 79.68 |
| Natural product-likeness | -2.035 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |