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CAS 148409-36-3 (+/-)-MATAIRESINOL molecular structure lightbox
CAS RN: 148409-36-3

(+/-)-MATAIRESINOL

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  • Product code: starshine_CAS148409-36-3
  • Purity/Analytical Methods: >99.0%
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148409-36-3 / (3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Standard CAS: 148409-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148409-36-3
Multi CAS
No
Molecular Formula
C20H22O6
Molecular Weight
358.400000
Exact Mass
358.141638
SMILES
COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)O
InChI
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1
InChIKey
MATGKVZWFZHCLI-CABCVRRESA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
94.66
TPSA
85.22

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
3.3
Consensus LogP
2.79
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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