This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
Liquid; Dry Powder, Other Solid; Other Solid; Pellets or Large Crystals, Liquid; Pellets or Large Crystals
White to tan solid; [Merck Index] White crystalline powder
Appearance
White to tan waxy solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.96
Rotatable bonds
19
H-bond acceptors
6
H-bond donors
3
Molar refractivity
118.27
TPSA
96.22
LogP / Solubility
WLOGP
4.27
MLOGP
3.79
XLogP3
6.9
Consensus LogP
4.99
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 551 of 563 companies (only 2.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.