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CAS 114226-08-3 ICARISIDE B5 molecular structure lightbox
CAS RN: 114226-08-3

ICARISIDE B5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260623 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS114226-08-3
  • Purity/Analytical Methods: >99.0%
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114226-08-3 / (4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

PEA22608

Standard CAS: 114226-08-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114226-08-3
Multi CAS
Yes
Molecular Formula
C19H32O8
Molecular Weight
388.500000
Exact Mass
388.209718
SMILES
CC1=CC(=O)CC([C@]1(CC[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
InChI
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1
InChIKey
CZYPGTRKJFYXLT-SUHXYMONSA-N
Synonyms
PEA22608

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.84
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
95.66
TPSA
136.68

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.29
XLogP3
-0.8
Consensus LogP
-0.48
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-5.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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