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CAS 3445-22-5 2,3-Diketo-L-gulonic acid molecular structure lightbox
CAS RN: 3445-22-5

2,3-Diketo-L-gulonic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3445-22-5
  • Purity/Analytical Methods: >99.0%
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3445-22-5 / 4,5,6-trihydroxy-2,3-dioxohexanoic acid

Standard CAS: 3445-22-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3445-22-5
Multi CAS
Yes
Molecular Formula
C6H8O7
Molecular Weight
192.120000
Exact Mass
192.027003
InChI
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1
InChIKey
GJQWCDSAOUMKSE-STHAYSLISA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
36.75
TPSA
132.13

LogP / Solubility

WLOGP
-3.08
MLOGP
-2.71
XLogP3
-1.8
Consensus LogP
-2.53
Log S (ESOL)
1.24
Class (ESOL)
Highly soluble
Log S (Ali)
1.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.04
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-6.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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