CAS RN: 17685-05-1
Phenyl-beta-D-glucuronide hydrate, 99.0% (HPLC)
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
- Product code: LINP920424
17685-05-1 / (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
Basic Information
CAS
17685-05-1
Multi CAS
No
Molecular Formula
C12H14O7
Molecular Weight
270.230000
Exact Mass
270.073953
SMILES
C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1
InChIKey
WVHAUDNUGBNUDZ-GOVZDWNOSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
61.39
TPSA
116.45
LogP / Solubility
WLOGP
-1.04
MLOGP
-0.91
Consensus LogP
-0.65
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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