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CAS 535967-76-1 1-(4-(Benzyloxy)-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol molecular structure lightbox
CAS RN: 535967-76-1

1-(4-(Benzyloxy)-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

  • Product code: SSC-160960
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 535967-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

535967-76-1 / 1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Standard CAS: 535967-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
535967-76-1
Multi CAS
No
Molecular Formula
C25H28O7
Molecular Weight
440.500000
Exact Mass
440.183503
InChI
InChI=1S/C25H28O7/c1-28-19-11-7-8-12-20(19)32-23(15-26)24(27)18-13-21(29-2)25(22(14-18)30-3)31-16-17-9-5-4-6-10-17/h4-14,23-24,26-27H,15-16H2,1-3H3
InChIKey
ASSCYVPPKXZCNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
2
Molar refractivity
119.78
TPSA
86.61

LogP / Solubility

WLOGP
3.76
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.53
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

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

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