![CAS 67999-53-5 (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid(SALTDATA: FREE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/67999-53-5.gif)
CAS RN: 67999-53-5
(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid(SALTDATA: FREE)
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS67999-53-5
- Purity/Analytical Methods: >99.0%
67999-53-5 / bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Basic Information
CAS
67999-53-5
Multi CAS
Yes
Molecular Formula
C8H10O2
Molecular Weight
138.160000
Exact Mass
138.068080
InChI
InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)/t5-,6+,7+/m1/s1
InChIKey
FYGUSUBEMUKACF-VQVTYTSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.48
TPSA
37.3
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
1.2
Consensus LogP
1.2
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-2.65
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
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