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CAS 136172-60-6 6-O-Caffeoylarbutin molecular structure lightbox
CAS RN: 136172-60-6

6-O-Caffeoylarbutin

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 5mg Out of stock 30 business days Inquiry
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Batchno.20251219 1mg Out of stock Inquiry
  • Product code: starshine_CAS136172-60-6
  • Purity/Analytical Methods: >99.0%
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136172-60-6 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Standard CAS: 136172-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136172-60-6
Multi CAS
No
Molecular Formula
C21H22O10
Molecular Weight
434.400000
Exact Mass
434.121297
SMILES
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
InChIKey
OONDLKCAZJZRCW-CTPWMPFQSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
105.18
TPSA
166.14

LogP / Solubility

WLOGP
0.25
MLOGP
0.24
XLogP3
0.8
Consensus LogP
0.43
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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