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CAS 20725-03-5 DIHYDROFISETIN molecular structure lightbox
CAS RN: 20725-03-5

DIHYDROFISETIN

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  • Product code: starshine_CAS20725-03-5
  • Purity/Analytical Methods: >99.0%
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20725-03-5 / (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

Standard CAS: 20725-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20725-03-5
Multi CAS
No
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
InChI
InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
InChIKey
FNUPUYFWZXZMIE-LSDHHAIUSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
71.58
TPSA
107.22

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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