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CAS 123278-01-3 4′-methoxyagarotetrol molecular structure lightbox
CAS RN: 123278-01-3

4′-methoxyagarotetrol

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3 package records0 with current stock2 grade groups
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Batchno.20260320 5mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS123278-01-3
  • Purity/Analytical Methods: >99.0%
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123278-01-3 / (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one

Standard CAS: 123278-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123278-01-3
Multi CAS
No
Molecular Formula
C18H20O7
Molecular Weight
348.300000
Exact Mass
348.120903
SMILES
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)O)O)O
InChI
InChI=1S/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16+,17-/m0/s1
InChIKey
NRDKOXSXHXTKHR-HZMVEIRTSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
87.31
TPSA
120.36

LogP / Solubility

WLOGP
0.24
MLOGP
0.23
XLogP3
-0.8
Consensus LogP
-0.11
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-4.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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