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CAS 305364-91-4 5′-Demethylaquillochin molecular structure lightbox
CAS RN: 305364-91-4

5′-Demethylaquillochin

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2 package records0 with current stock2 grade groups
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Batchno.20250330 5mg Out of stock Inquiry
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  • Product code: starshine_CAS305364-91-4
  • Purity/Analytical Methods: >99.0%
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305364-91-4 / (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

Standard CAS: 305364-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
305364-91-4
Multi CAS
Yes
Molecular Formula
C20H18O9
Molecular Weight
402.400000
Exact Mass
402.095082
InChI
InChI=1S/C20H18O9/c1-25-12-7-10(5-11(22)16(12)24)17-14(8-21)27-20-18-9(3-4-15(23)28-18)6-13(26-2)19(20)29-17/h3-7,14,17,21-22,24H,8H2,1-2H3/t14-,17-/m1/s1
InChIKey
ATBGMZCSYDMJJM-RHSMWYFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
3
Molar refractivity
100.23
TPSA
127.82

LogP / Solubility

WLOGP
2.09
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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