CAS RN: 23089-26-1

(-)-ALPHA-BISABOLOL

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Batchno.20250228 100g In stock Shanghai Inquiry
Batchno.20260626 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS23089-26-1
  • Purity/Analytical Methods: >99.0%
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23089-26-1 / 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol

Standard CAS: 23089-26-1 Multi CAS: No

Basic Information

CAS
23089-26-1
Multi CAS
No
Molecular Formula
C15H26O
Molecular Weight
222.370000
Exact Mass
222.198365
SMILES
CC1=CCC(CC1)C(C)(CCC=C(C)C)O
InChI
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
InChIKey
RGZSQWQPBWRIAQ-CABCVRRESA-N

Physical Properties

Density
0.922-0.931
Physical Description
Clear colourless liquid; Fruity nutty aroma with hints of coconut
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.39
TPSA
20.23

LogP / Solubility

WLOGP
4.23
MLOGP
3.73
XLogP3
3.8
Consensus LogP
3.92
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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)
-1.07

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
2.5

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