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CAS 3682-02-8 Isohemiphloin molecular structure lightbox
CAS RN: 3682-02-8

Isohemiphloin

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Batchno.20260412 5mg Out of stock Inquiry
  • Product code: starshine_CAS3682-02-8
  • Purity/Analytical Methods: >99.0%
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3682-02-8 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

Standard CAS: 3682-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3682-02-8
Multi CAS
Yes
Molecular Formula
C21H22O10
Molecular Weight
434.400000
Exact Mass
434.121297
InChI
InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
InChIKey
VPQWOQSQAVBHEV-VHLXACGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
7
Molar refractivity
102.92
TPSA
177.14

LogP / Solubility

WLOGP
0.02
MLOGP
0.05
XLogP3
-0.1
Consensus LogP
-0.01
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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