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CAS 87414-49-1 BUTYROLACTONE I molecular structure lightbox
CAS RN: 87414-49-1

BUTYROLACTONE I

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4 package records3 with current stock2 grade groups
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Batchno.20260522 10mg Out of stock Inquiry
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  • Product code: starshine_CAS87414-49-1
  • Purity/Analytical Methods: >99.0%
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87414-49-1 / methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

Standard CAS: 87414-49-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87414-49-1
Multi CAS
Yes
Molecular Formula
C24H24O7
Molecular Weight
424.400000
Exact Mass
424.152203
InChI
InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m0/s1
InChIKey
NGOLMNWQNHWEKU-DEOSSOPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
113.44
TPSA
113.29

LogP / Solubility

WLOGP
3.59
MLOGP
3.18
XLogP3
4.4
Consensus LogP
3.72
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.76

Drug-likeness / Medicinal Chemistry

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

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