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CAS 471-05-6 zerumbone, ≥98% (HPLC) molecular structure lightbox
CAS RN: 471-05-6

zerumbone, ≥98% (HPLC)

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4 package records1 with current stock2 grade groups
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Batchno.20260123 1ml In stock Inquiry
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  • Product code: LINZ920484
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471-05-6 / (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

Standard CAS: 471-05-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
471-05-6
Multi CAS
Yes
Molecular Formula
C15H22O
Molecular Weight
218.330000
Exact Mass
218.167065
InChI
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
InChIKey
GIHNTRQPEMKFKO-SKTNYSRSSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.53
H-bond acceptors
1
Molar refractivity
69.29
TPSA
17.07

LogP / Solubility

WLOGP
4.21
MLOGP
3.71
XLogP3
3.9
Consensus LogP
3.94
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06

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
3

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