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CAS 85003-85-6 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 85003-85-6

3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester

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2 package records0 with current stock2 grade groups
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Batchno.20260203 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS85003-85-6
  • Purity/Analytical Methods: >99.0%
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85003-85-6 / methyl 3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate

Standard CAS: 85003-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85003-85-6
Multi CAS
No
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
InChI
InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3
InChIKey
MJOGVUMPZLEYIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
79.4
TPSA
96.97

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
3
Consensus LogP
2.54
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

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

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