Dry Powder; Dry Powder, Pellets or Large Crystals, Other Solid; Other Solid; Dry Powder, Other Solid, NKRA; Pellets or Large Crystals
Canary yellow solid; [Merck Index] Blue or brown odorless powder; Insoluble in water; [Hawley]
Appearance
Canary yellow, heavy powder; dark orange when heated, regaining the original color on cooling
Yellow, rhombic crystals, or yellow-orange powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
4
H-bond acceptors
3
Molar refractivity
2.06
TPSA
51.21
LogP / Solubility
WLOGP
-0.36
MLOGP
-0.31
XLogP3
-0.36
Consensus LogP
-0.34
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-4.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (58.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (57.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (57.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (57.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H302: Harmful if swallowed [Warning Acute toxicity, oral]