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CAS 469-32-9 HAMAMELITANNIN molecular structure lightbox
CAS RN: 469-32-9

HAMAMELITANNIN

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  • Product code: starshine_CAS469-32-9
  • Purity/Analytical Methods: >99.0%
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469-32-9 / [3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Standard CAS: 469-32-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
469-32-9
Multi CAS
Yes
Molecular Formula
C20H20O14
Molecular Weight
484.400000
Exact Mass
484.085305
InChI
InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2
InChIKey
FEPAFOYQTIEEIS-UHFFFAOYSA-N

Physical Properties

Melting Point
146 - 147 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
9
Molar refractivity
105.27
TPSA
243.9

LogP / Solubility

WLOGP
-1.26
MLOGP
-1.07
XLogP3
-1.1
Consensus LogP
-1.14
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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