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CAS 346434-45-5 2-hydroxyl emodin-1-methyl ether molecular structure lightbox
CAS RN: 346434-45-5

2-hydroxyl emodin-1-methyl ether

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  • Product code: starshine_CAS346434-45-5
  • Purity/Analytical Methods: >99.0%
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346434-45-5 / 2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione

Standard CAS: 346434-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
346434-45-5
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
InChI
InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3
InChIKey
JGWNHIDADWFGIJ-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
2.7
Consensus LogP
2.09
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
Leadlikeness
Yes
Synthetic Accessibility
2.5

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