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CAS 21422-04-8 7-demethylsuberosin molecular structure lightbox
CAS RN: 21422-04-8

7-demethylsuberosin

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250930 10mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 5mg In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS21422-04-8
  • Purity/Analytical Methods: >99.0%
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21422-04-8 / 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one

Standard CAS: 21422-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21422-04-8
Multi CAS
No
Molecular Formula
C14H14O3
Molecular Weight
230.260000
Exact Mass
230.094294
SMILES
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
InChI
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
InChIKey
FIDUIAPDSKSUGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.28
TPSA
50.44

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
3.5
Consensus LogP
3.05
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

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
1.5

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