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CAS 448949-11-9 4′,4”-Dihydroxyanigorootin molecular structure lightbox
CAS RN: 448949-11-9

4′,4”-Dihydroxyanigorootin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS448949-11-9
  • Purity/Analytical Methods: >99.0%
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448949-11-9 / (1R,13R,14R,26R)-1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

Standard CAS: 448949-11-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
448949-11-9
Multi CAS
Yes
Molecular Formula
C38H22O8
Molecular Weight
606.600000
Exact Mass
606.131468
InChI
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H
InChIKey
MQHLUOTXEDJGPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
32
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
167.4
TPSA
133.52

LogP / Solubility

WLOGP
6.16
MLOGP
5.47
XLogP3
6
Consensus LogP
5.88
Log S (ESOL)
-7.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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