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CAS 479544-59-7 Butanedioic acid, mono-4-cycloocten-1-yl ester molecular structure lightbox
CAS RN: 479544-59-7

Butanedioic acid, mono-4-cycloocten-1-yl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250109 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS479544-59-7
  • Purity/Analytical Methods: >99.0%
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479544-59-7 / 4-[(4Z)-cyclooct-4-en-1-yl]oxy-4-oxobutanoic acid

Standard CAS: 479544-59-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
479544-59-7
Multi CAS
Yes
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
InChI
InChI=1S/C12H18O4/c13-11(14)8-9-12(15)16-10-6-4-2-1-3-5-7-10/h1-2,10H,3-9H2,(H,13,14)
InChIKey
NGYBUUGWLHYSBO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.97
TPSA
63.6

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
1.8
Consensus LogP
2.03
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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