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CAS 162602-04-2 “3-Hydroxy-5,7-dimethoxy-3′,4′-methylenedioxyflavan” molecular structure lightbox
CAS RN: 162602-04-2

“3-Hydroxy-5,7-dimethoxy-3′,4′-methylenedioxyflavan”

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Batchno.20260128 5mg Out of stock Inquiry
  • Product code: starshine_CAS162602-04-2
  • Purity/Analytical Methods: >99.0%
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162602-04-2 / (2R,3R)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol

Standard CAS: 162602-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162602-04-2
Multi CAS
No
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
SMILES
COC1=CC2=C(C[C@H]([C@H](O2)C3=CC4=C(C=C3)OCO4)O)C(=C1)OC
InChI
InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m1/s1
InChIKey
MMKQEVQTCAAXTI-FZKQIMNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
85.19
TPSA
66.38

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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