CAS RN: 1942-71-8
2-(4-TERT-BUTYLPHENOXY)CYCLOHEXANOL
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1942-71-8
- Purity/Analytical Methods: >99.0%
1942-71-8 / 2-(4-tert-butylphenoxy)cyclohexan-1-ol
Basic Information
CAS
1942-71-8
Multi CAS
No
Molecular Formula
C16H24O2
Molecular Weight
248.360000
Exact Mass
248.177630
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2O
InChI
InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3
InChIKey
FTIXUILRMBSXNS-UHFFFAOYSA-N
Physical Properties
Physical Description
Light to dark amber crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.03
TPSA
29.46
LogP / Solubility
WLOGP
3.67
MLOGP
3.23
XLogP3
4.2
Consensus LogP
3.7
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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