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.
Fine white crystals;
645-35-2: Solid; 7048-02-4: Monohydrate: White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.15
TPSA
92
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.19
XLogP3
-0.21
Consensus LogP
-0.2
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
Soluble
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
No
Log Kp (skin permeation)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 142 of 143 companies (only 0.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.