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CAS 548-89-0 GYROPHORIC ACID molecular structure lightbox
CAS RN: 548-89-0

GYROPHORIC ACID

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Batch No.PackageAvailabilityInquiry
Batchno.20250109 1mg Out of stock Inquiry
  • Product code: starshine_CAS548-89-0
  • Purity/Analytical Methods: >99.0%
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548-89-0 / 4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoic acid

Standard CAS: 548-89-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
548-89-0
Multi CAS
Yes
Molecular Formula
C24H20O10
Molecular Weight
468.400000
Exact Mass
468.105647
InChI
InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
InChIKey
ATQPZSQVWCPVGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
5
Molar refractivity
117.07
TPSA
170.82

LogP / Solubility

WLOGP
3.57
MLOGP
3.17
XLogP3
5.6
Consensus LogP
4.11
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

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

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