Table 3 ADME properties of citral
Physicochemical properties | |
|---|---|
Molecular weight | 152.23 g/mol |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.50 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 1 |
Num. H-bond donors | 0 |
Molar refractivity | 49.44 |
TPSA? | 17.07 Å2 |
Lipophilicity | |
|---|---|
Log Po/w (iLOGP)? | 2.47 |
Log Po/w (XLOGP3)? | 3.03 |
Log Po/w (WLOGP)? | 2.88 |
Log Po/w (MLOGP)? | 2.49 |
Log Po/w (SILICOS-IT)? | 2.65 |
Consensus Log Po/w? | 2.71 |
Water solubility | |
|---|---|
Log S (ESOL)? | − 2.43 |
Solubility | 5.67e−01 mg/ml; 3.73e−03 mol/l |
Class? | Soluble |
Log S (Ali)? | − 3.05 |
Solubility | 1.34e−01 mg/ml; 8.83e−04 mol/l |
Class? | Soluble |
Log S (SILICOS-IT)? | − 1.96 |
Solubility | 1.66e+00 mg/ml; 1.09e−02 mol/l |
Class? | Soluble |
Pharmacokinetics | |
|---|---|
GI absorption? | High |
BBB permeant? | Yes |
P-gp substrate? | No |
CYP1A2 inhibitor? | No |
CYP2C19 inhibitor? | No |
CYP2C9 inhibitor? | No |
CYP2D6 inhibitor? | No |
CYP3A4 inhibitor? | No |
Log Kp (skin permeation)? | − 5.08 cm/s |
Druglikeness | |
|---|---|
Lipinski? | Yes; 0 violation |
Ghose? | No; 1 violation: MW < 160 |
Veber? | Yes |
Egan? | Yes |
Muegge? | No; 2 violations: MW < 200, Heteroatoms < 2 |
Bioavailability score? | 0.55 |
Medicinal chemistry | |
|---|---|
PAINS? | 0 alert |
Brenk? | 3 alerts: aldehyde, isolated_alkene, michael_acceptor_1? |
Leadlikeness? | No; 1 violation: MW < 250 |
Synthetic accessibility? | 2.49 |