CAS RN: 37677-93-3
4,4′-(1,3-ADAMANTANEDIYL)DIPHENOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS37677-93-3
- Purity/Analytical Methods: >99.0%
37677-93-3 / 4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol
Basic Information
CAS
37677-93-3
Multi CAS
No
Molecular Formula
C22H24O2
Molecular Weight
320.400000
Exact Mass
320.177630
InChI
InChI=1S/C22H24O2/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18/h1-8,15-16,23-24H,9-14H2
InChIKey
DNLWYVQYADCTEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
94.25
TPSA
40.46
LogP / Solubility
WLOGP
4.89
MLOGP
4.32
XLogP3
6.1
Consensus LogP
5.1
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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