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CAS 131435-06-8 (+)-EPI-QUERCITOL molecular structure lightbox
CAS RN: 131435-06-8

(+)-EPI-QUERCITOL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250909 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS131435-06-8
  • Purity/Analytical Methods: >99.0%
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131435-06-8 / (1R,2S,4S,5S)-cyclohexane-1,2,3,4,5-pentol

Standard CAS: 131435-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131435-06-8
Multi CAS
No
Molecular Formula
C6H12O5
Molecular Weight
164.160000
Exact Mass
164.068473
SMILES
C1[C@H]([C@@H](C([C@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1
InChIKey
IMPKVMRTXBRHRB-QRXFDPRISA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
5
H-bond donors
5
Molar refractivity
34.65
TPSA
101.15

LogP / Solubility

WLOGP
-2.81
MLOGP
-2.47
XLogP3
-2.7
Consensus LogP
-2.66
Log S (ESOL)
0.91
Class (ESOL)
Highly soluble
Log S (Ali)
1.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.6
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)
-5.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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