![CAS 496868-77-0 (2E)-3-(4′-Hydroxy-3′-tricyclo[3.3.1.13,7]dec-1-yl[1,1′-biphenyl]-4-yl)-2-propenoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/496868-77-0.gif)
CAS RN: 496868-77-0
(2E)-3-(4′-Hydroxy-3′-tricyclo[3.3.1.13,7]dec-1-yl[1,1′-biphenyl]-4-yl)-2-propenoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS496868-77-0
- Purity/Analytical Methods: >99.0%
496868-77-0 / (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
Basic Information
CAS
496868-77-0
Multi CAS
Yes
Molecular Formula
C25H26O3
Molecular Weight
374.500000
Exact Mass
374.188195
InChI
InChI=1S/C25H26O3/c26-23-7-6-21(20-4-1-16(2-5-20)3-8-24(27)28)12-22(23)25-13-17-9-18(14-25)11-19(10-17)15-25/h1-8,12,17-19,26H,9-11,13-15H2,(H,27,28)/b8-3+
InChIKey
QAWBIEIZDDIEMW-FPYGCLRLSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
110.06
TPSA
57.53
LogP / Solubility
WLOGP
5.62
MLOGP
4.97
XLogP3
6.5
Consensus LogP
5.7
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
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)
-1.01
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
8
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