CAS RN: 472-20-8
2,6,6-trimethylcyclohexene-1-methanol
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS472-20-8
- Purity/Analytical Methods: >99.0%
472-20-8 / (2,6,6-trimethylcyclohexen-1-yl)methanol
Basic Information
CAS
472-20-8
Multi CAS
Yes
Molecular Formula
C10H18O
Molecular Weight
154.250000
Exact Mass
154.135765
InChI
InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3
InChIKey
QWNGCDQJLXENDZ-UHFFFAOYSA-N
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
47.42
TPSA
20.23
LogP / Solubility
WLOGP
2.51
MLOGP
2.2
XLogP3
1.9
Consensus LogP
2.2
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
1.5
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