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CAS 149180-48-3 “3-(2,4-Dihydroxybenzyl)-5-hydroxy-7,8-diMethoxy-6-MethylchroMan-4-one” molecular structure lightbox
CAS RN: 149180-48-3

“3-(2,4-Dihydroxybenzyl)-5-hydroxy-7,8-diMethoxy-6-MethylchroMan-4-one”

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS149180-48-3
  • Purity/Analytical Methods: >99.0%
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149180-48-3 / 3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one

Standard CAS: 149180-48-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149180-48-3
Multi CAS
No
Molecular Formula
C19H20O7
Molecular Weight
360.400000
Exact Mass
360.120903
SMILES
CC1=C(C2=C(C(=C1OC)OC)OCC(C2=O)CC3=C(C=C(C=C3)O)O)O
InChI
InChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)7-13(10)21)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3
InChIKey
UFYRDFXCXPHUDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
92.74
TPSA
105.45

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
3.2
Consensus LogP
2.68
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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