CAS RN: 614-13-1
2-methoxy-5-methyl-1,4-benzoquinone
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS614-13-1
- Purity/Analytical Methods: >99.0%
614-13-1 / 2-methoxy-5-methylcyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
614-13-1
Multi CAS
No
Molecular Formula
C8H8O3
Molecular Weight
152.150000
Exact Mass
152.047344
InChI
InChI=1S/C8H8O3/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,1-2H3
InChIKey
VJVOAGLABGZRSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.86
TPSA
43.37
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
0.6
Consensus LogP
0.58
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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