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CAS 25712-94-1 HOMOARBUTIN molecular structure lightbox
CAS RN: 25712-94-1

HOMOARBUTIN

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Batchno.20251224 100mg Out of stock Inquiry
  • Product code: starshine_CAS25712-94-1
  • Purity/Analytical Methods: >99.0%
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25712-94-1 / 2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol

Standard CAS: 25712-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25712-94-1
Multi CAS
No
Molecular Formula
C13H18O7
Molecular Weight
286.280000
Exact Mass
286.105253
SMILES
CC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
InChI
InChI=1S/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3
InChIKey
SUSHDSMGFVANCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
67.24
TPSA
119.61

LogP / Solubility

WLOGP
-1.12
MLOGP
-0.98
XLogP3
-0.4
Consensus LogP
-0.83
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very 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)
-5.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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