CAS RN: 25312-34-9
α-Ionol
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS25312-34-9
- Purity/Analytical Methods: >99.0%
25312-34-9 / 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
Basic Information
CAS
25312-34-9
Multi CAS
No
Molecular Formula
C13H22O
Molecular Weight
194.310000
Exact Mass
194.167065
SMILES
CC1=CCCC(C1C=CC(C)O)(C)C
InChI
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
InChIKey
PWDOJWCZWKWKSE-BQYQJAHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.08
TPSA
20.23
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
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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