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CAS 3963-78-8 3-amino-1,2-dihydroxyanthracene-9,10-dione molecular structure lightbox
CAS RN: 3963-78-8

3-amino-1,2-dihydroxyanthracene-9,10-dione

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Batchno.20250612 100mg Out of stock Inquiry
  • Product code: starshine_CAS3963-78-8
  • Purity/Analytical Methods: >99.0%
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3963-78-8 / 3-amino-1,2-dihydroxyanthracene-9,10-dione

Standard CAS: 3963-78-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3963-78-8
Multi CAS
Yes
Molecular Formula
C14H9NO4
Molecular Weight
255.220000
Exact Mass
255.053158
InChI
InChI=1S/C14H9NO4/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,18-19H,15H2
InChIKey
YLFWHISGXDKCIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
H-bond acceptors
5
H-bond donors
3
Molar refractivity
67.49
TPSA
100.62

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
2
Consensus LogP
1.58
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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