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CAS 84638-48-2 (3R)-5,7-Dihydroxy-6-methyl-3-(4′-hydroxybenzyl)chroman-4-one molecular structure lightbox
CAS RN: 84638-48-2

(3R)-5,7-Dihydroxy-6-methyl-3-(4′-hydroxybenzyl)chroman-4-one

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  • Product code: starshine_CAS84638-48-2
  • Purity/Analytical Methods: >99.0%
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84638-48-2 / (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one

Standard CAS: 84638-48-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84638-48-2
Multi CAS
Yes
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1
InChIKey
BFVOQLBTLZMHPR-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
79.63
TPSA
86.99

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
3.2
Consensus LogP
2.67
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.74

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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