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CAS 108001-32-7 4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy- molecular structure lightbox
CAS RN: 108001-32-7

4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-

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  • Product code: starshine_CAS108001-32-7
  • Purity/Analytical Methods: >99.0%
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108001-32-7 / 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one

5-Hydroxy-3-(4-hydroxybenzyl)-7-methoxychroman-4-one | 4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy- | 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one

Standard CAS: 108001-32-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108001-32-7
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
SMILES
COC1=CC(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H16O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-5,7-8,11,18-19H,6,9H2,1H3
InChIKey
FULPZMATFBTFNA-UHFFFAOYSA-N
Synonyms
5-Hydroxy-3-(4-hydroxybenzyl)-7-methoxychroman-4-one 4H-1-Benzopyran-4-one,2,3-dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy- 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one 5-Hydroxy-7-methoxy-3-(4-hydroxybenzyl)chroman-4-one NSC721399

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.79
TPSA
75.99

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
3.2
Consensus LogP
2.66
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

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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