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CAS 24672-84-2 Ethanone, 1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)- molecular structure lightbox
CAS RN: 24672-84-2

Ethanone, 1-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260402 10mg / 20mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS24672-84-2
  • Purity/Analytical Methods: >99.0%
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24672-84-2 / 1-(5-hydroxy-2,2-dimethylchromen-6-yl)ethanone

Standard CAS: 24672-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24672-84-2
Multi CAS
No
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
SMILES
CC(=O)C1=C(C2=C(C=C1)OC(C=C2)(C)C)O
InChI
InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(12(9)15)6-7-13(2,3)16-11/h4-7,15H,1-3H3
InChIKey
GHZRKUIAWAOWRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.85
TPSA
46.53

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.7
Consensus LogP
2.64
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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