CAS RN: 57100-74-0
2,2-Bis(3-cyclohexyl-4-hydroxyphenyl)propane
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTB2749
- Purity/Analytical Methods: >98.0%(HPLC)
57100-74-0 / 2-cyclohexyl-4-[2-(3-cyclohexyl-4-hydroxyphenyl)propan-2-yl]phenol
Basic Information
CAS
57100-74-0
Multi CAS
Yes
Molecular Formula
C27H36O2
Molecular Weight
392.600000
Exact Mass
392.271530
InChI
InChI=1S/C27H36O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h13-20,28-29H,3-12H2,1-2H3
InChIKey
WKVWOPDUENJKAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
119.99
TPSA
40.46
LogP / Solubility
WLOGP
7.52
MLOGP
6.64
XLogP3
9.1
Consensus LogP
7.75
Log S (ESOL)
-7.05
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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