CAS RN: 556-81-0
Hexamethonium Dihydroxide (ca. 25% in Water)
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: ICTH1762
556-81-0 / trimethyl-[6-(trimethylazaniumyl)hexyl]azanium dihydroxide
Basic Information
CAS
556-81-0
Multi CAS
Yes
Molecular Formula
C12H32N2O2
Molecular Weight
236.390000
Exact Mass
236.246378
InChI
InChI=1S/C12H30N2.2H2O/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H2/q+2;;/p-2
InChIKey
GYLUMIIRFKDCKI-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.14
TPSA
60
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
