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CAS 539-52-6 perillen molecular structure lightbox
CAS RN: 539-52-6

perillen

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6 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250520 5mg / 20mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20250704 10mg Out of stock Inquiry
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Batchno.20250716 5mg Out of stock Inquiry
  • Product code: starshine_CAS539-52-6
  • Purity/Analytical Methods: >99.0%
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539-52-6 / 3-(4-methylpent-3-enyl)furan

Standard CAS: 539-52-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
539-52-6
Multi CAS
Yes
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
InChI
InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3
InChIKey
XNGKCOFXDHYSGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
46.46
TPSA
13.14

LogP / Solubility

WLOGP
3.18
MLOGP
2.79
XLogP3
3.2
Consensus LogP
3.06
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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