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CAS 96382-89-7 Ligustrosidic acid molecular structure lightbox
CAS RN: 96382-89-7

Ligustrosidic acid

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 100mg Out of stock Inquiry
Batchno.20250724 10mg In stock Shanghai Inquiry
Batchno.20250702 25mg In stock Shanghai Inquiry
Batchno.20251026 50mg Out of stock Inquiry
Batchno.20250924 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS96382-89-7
  • Purity/Analytical Methods: >99.0%
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96382-89-7 / (2E)-2-[4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid

Standard CAS: 96382-89-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96382-89-7
Multi CAS
Yes
Molecular Formula
C25H30O14
Molecular Weight
554.500000
Exact Mass
554.163556
InChI
InChI=1S/C25H30O14/c1-35-23(34)16-11-37-24(39-25-22(33)21(32)20(31)17(10-26)38-25)15(8-18(28)29)14(16)9-19(30)36-7-6-12-2-4-13(27)5-3-12/h2-5,8,11,14,17,20-22,24-27,31-33H,6-7,9-10H2,1H3,(H,28,29)/b15-8+/t14?,17-,20-,21+,22-,24?,25+/m1/s1
InChIKey
DJAAGTPILCOZIR-MSISIIAVSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
6
Molar refractivity
126.42
TPSA
218.74

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.08
XLogP3
-1.1
Consensus LogP
-1.15
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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