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CAS 2211-27-0 Menadiol monoacetate molecular structure lightbox
CAS RN: 2211-27-0

Menadiol monoacetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260113 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2211-27-0
  • Purity/Analytical Methods: >99.0%
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2211-27-0 / (4-hydroxy-2-methylnaphthalen-1-yl) acetate

Standard CAS: 2211-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2211-27-0
Multi CAS
No
Molecular Formula
C13H12O3
Molecular Weight
216.230000
Exact Mass
216.078644
SMILES
CC1=C(C2=CC=CC=C2C(=C1)O)OC(=O)C
InChI
InChI=1S/C13H12O3/c1-8-7-12(15)10-5-3-4-6-11(10)13(8)16-9(2)14/h3-7,15H,1-2H3
InChIKey
JPUZRBGFEWQQEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.66
TPSA
46.53

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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