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CAS 481-73-2 1,3,8-trihydroxy-6-hydroxymethylanthraquinone molecular structure lightbox
CAS RN: 481-73-2

1,3,8-trihydroxy-6-hydroxymethylanthraquinone

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Batchno.20260318 5mg Out of stock Inquiry
  • Product code: starshine_CAS481-73-2
  • Purity/Analytical Methods: >99.0%
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481-73-2 / 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione

Standard CAS: 481-73-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
481-73-2
Multi CAS
Yes
Molecular Formula
C15H10O6
Molecular Weight
286.240000
Exact Mass
286.047738
InChI
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
InChIKey
YQHZABGPIPECSQ-UHFFFAOYSA-N

Physical Properties

Melting Point
288 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
70.67
TPSA
115.06

LogP / Solubility

WLOGP
1.07
MLOGP
0.95
XLogP3
1.5
Consensus LogP
1.17
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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