CAS RN: 2438-10-0
(+)-Terpinen-4-ol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTT2581
- Purity/Analytical Methods: >93.0%(GC)
2438-10-0 / 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol
Basic Information
CAS
2438-10-0
Multi CAS
No
Molecular Formula
C10H18O
Molecular Weight
154.250000
Exact Mass
154.135765
SMILES
CC1=CCC(CC1)(C(C)C)O
InChI
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
InChIKey
WRYLYDPHFGVWKC-UHFFFAOYSA-N
Physical Properties
Boiling Point
209 °C
88.00 to 90.00 °C. @ 6.00 mm Hg
Density
0.926 g/cu cm at 20 °C
0.928-0.934
Physical Description
Colourless to pale yellow, oily liquid; Warm-peppery, mildly earthy, musty-woody odour
Appearance
Colorless to pale yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.4
TPSA
20.23
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.2
Consensus LogP
2.3
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-1.88
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
