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CAS 1217642-08-4 3-O-Acetyl Ezetimibe-d4 molecular structure lightbox
CAS RN: 1217642-08-4

3-O-Acetyl Ezetimibe-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217642-08-4
  • Purity/Analytical Methods: >99.0%
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1217642-08-4 / [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-(4-hydroxyphenyl)-4-oxo-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)azetidin-3-yl]propyl] acetate

Standard CAS: 1217642-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217642-08-4
Multi CAS
No
Molecular Formula
C26H23F2NO4
Molecular Weight
455.500000
Exact Mass
455.184622
SMILES
[2H]C1=C(C(=C(C(=C1N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)OC(=O)C)C4=CC=C(C=C4)O)[2H])[2H])F)[2H]
InChI
InChI=1S/C26H23F2NO4/c1-16(30)33-24(17-2-6-19(27)7-3-17)15-14-23-25(18-4-12-22(31)13-5-18)29(26(23)32)21-10-8-20(28)9-11-21/h2-13,23-25,31H,14-15H2,1H3/t23-,24+,25-/m1/s1/i8D,9D,10D,11D
InChIKey
HFQRXXWTCQBULQ-RXBMDDDJSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.36
TPSA
66.84

LogP / Solubility

WLOGP
5.46
MLOGP
4.83
XLogP3
4.5
Consensus LogP
4.93
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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