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CAS 17654-19-2 R-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one molecular structure lightbox
CAS RN: 17654-19-2

R-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17654-19-2
  • Purity/Analytical Methods: >99.0%
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17654-19-2 / (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Standard CAS: 17654-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17654-19-2
Multi CAS
No
Molecular Formula
C15H12O5
Molecular Weight
272.250000
Exact Mass
272.068473
SMILES
C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1
InChIKey
FTVWIRXFELQLPI-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
70.19
TPSA
86.99

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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