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CAS 96382-90-0 Oleuropeinic acid molecular structure lightbox
CAS RN: 96382-90-0

Oleuropeinic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS96382-90-0
  • Purity/Analytical Methods: >99.0%
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96382-90-0 / (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)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: 96382-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96382-90-0
Multi CAS
Yes
Molecular Formula
C25H30O15
Molecular Weight
570.500000
Exact Mass
570.158470
InChI
InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)
InChIKey
XJDJODWHDUVAGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
7
Molar refractivity
128.08
TPSA
238.97

LogP / Solubility

WLOGP
-1.57
MLOGP
-1.34
XLogP3
-1.5
Consensus LogP
-1.47
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-7.31

Drug-likeness / Medicinal Chemistry

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

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