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CAS 6753-98-6 α-Caryophyllene molecular structure lightbox
CAS RN: 6753-98-6

α-Caryophyllene

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1 package records1 with current stock1 grade group
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  • Product code: ICTC0957
  • Purity/Analytical Methods: >93.0%(GC)
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6753-98-6 / 2,6,6,9-tetramethylcycloundeca-1,4,8-triene

Standard CAS: 6753-98-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6753-98-6
Multi CAS
Yes
Molecular Formula
C15H24
Molecular Weight
204.350000
Exact Mass
204.187801
InChI
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKey
FAMPSKZZVDUYOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.6
Molar refractivity
68.9
TPSA
0.0000

LogP / Solubility

WLOGP
5.04
MLOGP
4.43
XLogP3
4.5
Consensus LogP
4.66
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-0.39

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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