CAS RN: 825-71-8
Norbornene acetic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS825-71-8
- Purity/Analytical Methods: >99.0%
825-71-8 / 2-(2-bicyclo[2.2.1]hept-5-enyl)acetic acid
Basic Information
CAS
825-71-8
Multi CAS
Yes
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
InChI
InChI=1S/C9H12O2/c10-9(11)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,10,11)
InChIKey
HRVGJQMCNYJEHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.1
TPSA
37.3
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.6
Consensus LogP
1.58
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
