CAS RN: 267244-08-6
Bisphenol A β-D-Glucuronide
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS267244-08-6
- Purity/Analytical Methods: >99.0%
267244-08-6 / (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]oxane-2-carboxylic acid
Basic Information
CAS
267244-08-6
Multi CAS
No
Molecular Formula
C21H24O8
Molecular Weight
404.400000
Exact Mass
404.147118
SMILES
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1
InChIKey
KHZOXXYQSBJDHB-HBWRTXEVSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
101.62
TPSA
136.68
LogP / Solubility
WLOGP
0.99
MLOGP
0.89
XLogP3
2.5
Consensus LogP
1.46
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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