CAS RN: 62218-55-7
4-Hydroxy-2,6,6-trimethyl-1-cyclohexenecarboxylic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS62218-55-7
- Purity/Analytical Methods: >99.0%
62218-55-7 / 4-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
Basic Information
CAS
62218-55-7
Multi CAS
Yes
Molecular Formula
C10H16O3
Molecular Weight
184.230000
Exact Mass
184.109944
InChI
InChI=1S/C10H16O3/c1-6-4-7(11)5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)
InChIKey
VLNNCUQICIFEOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.36
TPSA
57.53
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
1.2
Consensus LogP
1.38
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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