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CAS 187960-08-3 Genistein-D4 (4-Hydroxyphenyl-2,3,5,6-D4) molecular structure lightbox
CAS RN: 187960-08-3

Genistein-D4 (4-Hydroxyphenyl-2,3,5,6-D4)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250118 500μg In stock Shanghai Inquiry
  • Product code: starshine_CAS187960-08-3
  • Purity/Analytical Methods: >99.0%
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187960-08-3 / 5,7-dihydroxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one

Standard CAS: 187960-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187960-08-3
Multi CAS
No
Molecular Formula
C15H10O5
Molecular Weight
274.260000
Exact Mass
274.077930
SMILES
[2H]C1=C(C(=C(C(=C1C2=COC3=CC(=CC(=C3C2=O)O)O)[2H])[2H])O)[2H]
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/i1D,2D,3D,4D
InChIKey
TZBJGXHYKVUXJN-RHQRLBAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
72.91
TPSA
90.9

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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