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CAS 1189924-85-3 RAC GUAIFENESIN-D3 molecular structure lightbox
CAS RN: 1189924-85-3

RAC GUAIFENESIN-D3

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  • Product code: starshine_CAS1189924-85-3
  • Purity/Analytical Methods: >99.0%
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1189924-85-3 / 3-[2-(trideuteriomethoxy)phenoxy]propane-1,2-diol

guaifenesin | Guaiphenesin | Guaiacol glyceryl ether

Standard CAS: 1189924-85-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1189924-85-3
Multi CAS
Yes
Molecular Formula
C10H14O4
Molecular Weight
201.230000
Exact Mass
201.108039
SMILES
[2H]C([2H])([2H])OC1=CC=CC=C1OCC(CO)O
InChI
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3/i1D3
InChIKey
HSRJKNPTNIJEKV-FIBGUPNXSA-N
Synonyms
guaifenesin Guaiphenesin Guaiacol glyceryl ether 3-(2-methoxyphenoxy)propane-1,2-diol GLYCERYL GUAIACOLATE

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.58
TPSA
58.92

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
1.4
Consensus LogP
0.74
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.63

Drug-likeness / Medicinal Chemistry

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

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