CAS RN: 3485-62-9
Clidinium bromide, analytical reference
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LINC806294
3485-62-9 / (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
Basic Information
CAS
3485-62-9
Multi CAS
Yes
Molecular Formula
BC22H26O3Rn
Molecular Weight
432.300000
Exact Mass
431.109610
InChI
InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
InChIKey
GKEGFOKQMZHVOW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.27
TPSA
46.53
LogP / Solubility
WLOGP
-0.29
MLOGP
-0.23
XLogP3
-0.29
Consensus LogP
-0.27
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-5.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
