CAS RN: 2228-98-0
4-tert-Butylcyclohexene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2228-98-0
- Purity/Analytical Methods: >99.0%
2228-98-0 / 4-tert-butylcyclohexene
Basic Information
CAS
2228-98-0
Multi CAS
No
Molecular Formula
C10H18
Molecular Weight
138.250000
Exact Mass
138.140851
SMILES
CC(C)(C)C1CCC=CC1
InChI
InChI=1S/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3
InChIKey
PJTMQLHFQYFBBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
1
Molar refractivity
45.94
TPSA
0.0000
LogP / Solubility
WLOGP
3.39
MLOGP
2.97
XLogP3
3.9
Consensus LogP
3.42
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-1.16
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
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