Colorless liquid;
Liquid
Colourless liquid with a very powerful sweet-earthy, intensely, nut-like aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
39.55
TPSA
18.46
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
2.2
Consensus LogP
1.8
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Signal
Warning
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 268 of 275 companies (only 2.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
H227: Combustible liquid [Warning Flammable liquids]