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CAS 200127-80-6 3′-Methoxydaidzin molecular structure lightbox
CAS RN: 200127-80-6

3′-Methoxydaidzin

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250430 5mg Out of stock 30 business days Inquiry
Batchno.20250901 5mg Out of stock Inquiry
  • Product code: starshine_CAS200127-80-6
  • Purity/Analytical Methods: >99.0%
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200127-80-6 / 3-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 200127-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200127-80-6
Multi CAS
No
Molecular Formula
C22H22O10
Molecular Weight
446.400000
Exact Mass
446.121297
SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O10/c1-29-16-6-10(2-5-14(16)24)13-9-30-15-7-11(3-4-12(15)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKey
RSHRXECKTMWGSX-MIUGBVLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
5
Molar refractivity
110.53
TPSA
159.05

LogP / Solubility

WLOGP
0.35
MLOGP
0.34
XLogP3
0.6
Consensus LogP
0.43
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-5.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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