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CAS 17526-15-7 1,4,5-Trihydroxy-2-methoxy-7-methyl-9,10-anthracenedione molecular structure lightbox
CAS RN: 17526-15-7

1,4,5-Trihydroxy-2-methoxy-7-methyl-9,10-anthracenedione

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2 package records0 with current stock2 grade groups
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Batchno.20250220 1mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS17526-15-7
  • Purity/Analytical Methods: >99.0%
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17526-15-7 / 1,4,5-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione

Standard CAS: 17526-15-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17526-15-7
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O
InChI
InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)12-9(18)5-10(22-2)15(20)13(12)14(7)19/h3-5,17-18,20H,1-2H3
InChIKey
GLLRIXZGBQOFLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
76.03
TPSA
104.06

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
3.2
Consensus LogP
2.26
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

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
Yes
Synthetic Accessibility
2.5

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