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CAS 115196-22-0 2′,6′-Dimethoxypaulownin molecular structure lightbox
CAS RN: 115196-22-0

2′,6′-Dimethoxypaulownin

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  • Product code: starshine_CAS115196-22-0
  • Purity/Analytical Methods: >99.0%
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115196-22-0 / (3S,3aR,6R,6aS)-3-(1,3-benzodioxol-5-yl)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

2',6'-Dimethoxypaulownin | orb1681291 | AKOS040762660

Standard CAS: 115196-22-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115196-22-0
Multi CAS
No
Molecular Formula
C22H22O9
Molecular Weight
430.400000
Exact Mass
430.126382
SMILES
COC1=C(C(=C2C(=C1)OCO2)OC)[C@H]3[C@@H]4CO[C@H]([C@@]4(CO3)O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C22H22O9/c1-24-15-6-16-19(31-10-30-16)20(25-2)17(15)18-12-7-26-21(22(12,23)8-27-18)11-3-4-13-14(5-11)29-9-28-13/h3-6,12,18,21,23H,7-10H2,1-2H3/t12-,18+,21-,22-/m0/s1
InChIKey
PDDFGVBHXGJTLN-CBMGYPPYSA-N
Synonyms
2',6'-Dimethoxypaulownin orb1681291 AKOS040762660 F94158

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
104.06
TPSA
94.07

LogP / Solubility

WLOGP
2.35
MLOGP
2.1
XLogP3
1.6
Consensus LogP
2.02
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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