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CAS 478-45-5 EMODICACID molecular structure lightbox
CAS RN: 478-45-5

EMODICACID

  • Product code: SSC-154739
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 478-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

478-45-5 / 4,5,7-trihydroxy-9,10-dioxoanthracene-1-carboxylic acid

Standard CAS: 478-45-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
478-45-5
Multi CAS
Yes
Molecular Formula
C15H8O7
Molecular Weight
300.220000
Exact Mass
300.027003
InChI
InChI=1S/C15H8O7/c16-5-3-7-10(9(18)4-5)14(20)12-8(17)2-1-6(15(21)22)11(12)13(7)19/h1-4,16-18H,(H,21,22)
InChIKey
CUUCCKPDUGAXQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
71.7
TPSA
132.13

LogP / Solubility

WLOGP
1.28
MLOGP
1.14
XLogP3
1.9
Consensus LogP
1.44
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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