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CAS 32451-86-8 5α-[3-(4-Hydroxyphenyl)acryloyloxy]-1,3β,4α-trihydroxycyclohexane-1β-carboxylic acid molecular structure lightbox
CAS RN: 32451-86-8

5α-[3-(4-Hydroxyphenyl)acryloyloxy]-1,3β,4α-trihydroxycyclohexane-1β-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260202 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS32451-86-8
  • Purity/Analytical Methods: >99.0%
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32451-86-8 / (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

Standard CAS: 32451-86-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
32451-86-8
Multi CAS
Yes
Molecular Formula
C16H18O8
Molecular Weight
338.310000
Exact Mass
338.100168
InChI
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/t11-,12-,14-,16+/m1/s1
InChIKey
BMRSEYFENKXDIS-NCZKRNLISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
80.85
TPSA
144.52

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.29
XLogP3
-0.1
Consensus LogP
-0.25
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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