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CAS 1621-55-2 3′-HYDROXYFLAVANONE molecular structure lightbox
CAS RN: 1621-55-2

3′-HYDROXYFLAVANONE

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Batchno.20250904 100mg In stock Shanghai Inquiry
Batchno.20250112 1g In stock Shanghai Inquiry
Batchno.20250525 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1621-55-2
  • Purity/Analytical Methods: >99.0%
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1621-55-2 / 3-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

Standard CAS: 1621-55-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1621-55-2
Multi CAS
No
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
C1=CC=C(C=C1)C2C(C(=O)C3=CC=CC=C3O2)O
InChI
InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H
InChIKey
YEDFEBOUHSBQBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.59
TPSA
46.53

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.4
Consensus LogP
2.28
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.51

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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