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CAS 486-79-3 dipyrocetyl molecular structure lightbox
CAS RN: 486-79-3

dipyrocetyl

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4 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS486-79-3
  • Purity/Analytical Methods: >99.0%
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486-79-3 / 2,3-diacetyloxybenzoic acid

Standard CAS: 486-79-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
486-79-3
Multi CAS
Yes
Molecular Formula
C11H10O6
Molecular Weight
238.190000
Exact Mass
238.047738
InChI
InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)
InChIKey
NYIZXMGNIUSNKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.02
TPSA
89.9

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

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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