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CAS 136051-41-7 justiciresinol molecular structure lightbox
CAS RN: 136051-41-7

justiciresinol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136051-41-7
  • Purity/Analytical Methods: >99.0%
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136051-41-7 / 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol

Standard CAS: 136051-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136051-41-7
Multi CAS
No
Molecular Formula
C21H26O7
Molecular Weight
390.400000
Exact Mass
390.167853
SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1
InChIKey
LNRXVGSOOWBFAI-VFCRVFHLSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
102.33
TPSA
97.61

LogP / Solubility

WLOGP
2.66
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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