CAS RN: 190448-57-8
EZETIMIBE PHENOXY GLUCURONIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS190448-57-8
- Purity/Analytical Methods: >99.0%
190448-57-8 / (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Basic Information
CAS
190448-57-8
Multi CAS
No
Molecular Formula
C30H29F2NO9
Molecular Weight
585.500000
Exact Mass
585.181038
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
InChIKey
UOFYCFMTERCNEW-ADEYADIWSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
5
Molar refractivity
142.1
TPSA
156.99
LogP / Solubility
WLOGP
2.45
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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