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CAS 6416-55-3 9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid molecular structure lightbox
CAS RN: 6416-55-3

9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS6416-55-3
  • Purity/Analytical Methods: >99.0%
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6416-55-3 / 1,4-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

Standard CAS: 6416-55-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6416-55-3
Multi CAS
Yes
Molecular Formula
C15H8O6
Molecular Weight
284.220000
Exact Mass
284.032088
InChI
InChI=1S/C15H8O6/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,16,19H,(H,20,21)
InChIKey
UPIHXGUNPJWCON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.04
TPSA
111.9

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
2.8
Consensus LogP
1.92
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-3.34

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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