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CAS 118024-26-3 blumeatin molecular structure lightbox
CAS RN: 118024-26-3

blumeatin

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 10mg In stock Shanghai Inquiry
Batchno.20260130 1mg In stock Shanghai Inquiry
Batchno.20250308 25mg Out of stock Inquiry
Batchno.20260331 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS118024-26-3
  • Purity/Analytical Methods: >99.0%
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118024-26-3 / (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

3',5,5'-Trihydroxy-7-methoxyflavanone | SCHEMBL27457173 | 2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one

Standard CAS: 118024-26-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118024-26-3
Multi CAS
Yes
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
SMILES
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)O)O
InChI
InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey
YEYLMQKEGSQNGZ-AWEZNQCLSA-N
Synonyms
3',5,5'-Trihydroxy-7-methoxyflavanone SCHEMBL27457173 2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one AKOS032948850 5,3',5'-trihydroxy-7-methoxy dihydroflavone

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
76.75
TPSA
96.22

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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