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CAS 625096-18-6 Viniferol D molecular structure lightbox
CAS RN: 625096-18-6

Viniferol D

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  • Product code: starshine_CAS625096-18-6
  • Purity/Analytical Methods: >99.0%
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625096-18-6 / 2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

Standard CAS: 625096-18-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
625096-18-6
Multi CAS
Yes
Molecular Formula
C42H32O9
Molecular Weight
680.700000
Exact Mass
680.204633
InChI
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42-/m1/s1
InChIKey
QDEHKEFWCRAFDN-MOTQTELBSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
8
Molar refractivity
186.35
TPSA
171.07

LogP / Solubility

WLOGP
7.76
MLOGP
6.88
XLogP3
6.8
Consensus LogP
7.15
Log S (ESOL)
-9.2
Class (ESOL)
Insoluble
Log S (Ali)
-10.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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