CAS RN: 6054-16-6
NSC45401
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS6054-16-6
- Purity/Analytical Methods: >99.0%
6054-16-6 / 3-oxabicyclo[3.2.1]octane-2,4-dione
Basic Information
CAS
6054-16-6
Multi CAS
Yes
Molecular Formula
C7H8O3
Molecular Weight
140.140000
Exact Mass
140.047344
InChI
InChI=1S/C7H8O3/c8-6-4-1-2-5(3-4)7(9)10-6/h4-5H,1-3H2
InChIKey
HVHURIINGLSKBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.71
H-bond acceptors
3
Molar refractivity
31.93
TPSA
43.37
LogP / Solubility
WLOGP
0.49
MLOGP
0.42
XLogP3
0.5
Consensus LogP
0.47
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.97
Class (SILICOS-IT)
Very 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)
-3.23
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
4.5
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![CAS 6056-53-7 [(phenylmethyl)imino]bis(methylene)]bisphosphonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/6056-53-7.gif)
