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CAS 135820-77-8 erythro-Guaiacylglycerol β-dihydroconiferyl ether molecular structure lightbox
CAS RN: 135820-77-8

erythro-Guaiacylglycerol β-dihydroconiferyl ether

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Batchno.20250125 5mg Out of stock Inquiry
  • Product code: starshine_CAS135820-77-8
  • Purity/Analytical Methods: >99.0%
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135820-77-8 / (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

Standard CAS: 135820-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135820-77-8
Multi CAS
No
Molecular Formula
C20H26O7
Molecular Weight
378.400000
Exact Mass
378.167853
SMILES
COC1=C(C=CC(=C1)CCCO)O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20+/m1/s1
InChIKey
DBIKJXXBCAHHMC-UXHICEINSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
4
Molar refractivity
99.52
TPSA
108.61

LogP / Solubility

WLOGP
1.81
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74

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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