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CAS 22805-15-8 3-(4-Hydroxy-3,5-dimethoxyphenyl)-1,2-propanediol molecular structure lightbox
CAS RN: 22805-15-8

3-(4-Hydroxy-3,5-dimethoxyphenyl)-1,2-propanediol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS22805-15-8
  • Purity/Analytical Methods: >99.0%
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22805-15-8 / 3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol

Standard CAS: 22805-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22805-15-8
Multi CAS
No
Molecular Formula
C11H16O5
Molecular Weight
228.240000
Exact Mass
228.099774
SMILES
COC1=CC(=CC(=C1O)OC)CC(CO)O
InChI
InChI=1S/C11H16O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,8,12-14H,3,6H2,1-2H3
InChIKey
IMVVRJZYFJNFBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
58.01
TPSA
79.15

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
0.5
Consensus LogP
0.36
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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