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CAS 36752-54-2 10-Shogaol molecular structure lightbox
CAS RN: 36752-54-2

10-Shogaol

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5 package records2 with current stock2 grade groups
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  • Product code: starshine_CAS36752-54-2
  • Purity/Analytical Methods: >99.0%
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36752-54-2 / 1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

Standard CAS: 36752-54-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36752-54-2
Multi CAS
Yes
Molecular Formula
C21H32O3
Molecular Weight
332.500000
Exact Mass
332.235145
InChI
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+
InChIKey
FADFGCOCHHNRHF-VAWYXSNFSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.74
TPSA
46.53

LogP / Solubility

WLOGP
5.6
MLOGP
4.94
XLogP3
5.9
Consensus LogP
5.48
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
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)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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