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CAS 23526-45-6 VOMIFOLIOL molecular structure lightbox
CAS RN: 23526-45-6

VOMIFOLIOL

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Batchno.20250524 1mg Out of stock Inquiry
  • Product code: starshine_CAS23526-45-6
  • Purity/Analytical Methods: >99.0%
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23526-45-6 / (4S)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

Standard CAS: 23526-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23526-45-6
Multi CAS
No
Molecular Formula
C13H20O3
Molecular Weight
224.300000
Exact Mass
224.141245
SMILES
CC1=CC(=O)CC([C@]1(C=C[C@@H](C)O)O)(C)C
InChI
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/t10-,13-/m1/s1
InChIKey
KPQMCAKZRXOZLB-ZWNOBZJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.93
TPSA
57.53

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
0.5
Consensus LogP
1.17
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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