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CAS 5803-62-3 averantin molecular structure lightbox
CAS RN: 5803-62-3

averantin

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250123 1mg In stock Shandong, Guangdong Inquiry
Batchno.20250514 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS5803-62-3
  • Purity/Analytical Methods: >99.0%
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5803-62-3 / 1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione

Standard CAS: 5803-62-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5803-62-3
Multi CAS
Yes
Molecular Formula
C20H20O7
Molecular Weight
372.400000
Exact Mass
372.120903
InChI
InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3
InChIKey
WGPOPPKSQRZUTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
95.51
TPSA
135.29

LogP / Solubility

WLOGP
2.9
MLOGP
2.57
XLogP3
4
Consensus LogP
3.16
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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