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CAS 946572-73-2 Capsiconiate molecular structure lightbox
CAS RN: 946572-73-2

Capsiconiate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS946572-73-2
  • Purity/Analytical Methods: >99.0%
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946572-73-2 / [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate

Standard CAS: 946572-73-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946572-73-2
Multi CAS
Yes
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
InChI
InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+
InChIKey
ZEWSMOFWZCBFSU-OAMUUVBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.1
TPSA
55.76

LogP / Solubility

WLOGP
4.73
MLOGP
4.18
XLogP3
4.8
Consensus LogP
4.57
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39

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
2.5

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