CAS RN: 1093659-89-2
EzetiMibe-d4
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1093659-89-2
- Purity/Analytical Methods: >99.0%
1093659-89-2 / (3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-3-hydroxy-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)propyl]azetidin-2-one
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one | 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one | (3'R)-Ezetimibe
Basic Information
CAS
1093659-89-2
Multi CAS
Yes
Molecular Formula
C24H21F2NO3
Molecular Weight
413.400000
Exact Mass
413.174057
SMILES
[2H]C1=C(C(=C(C(=C1[C@H](CC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)O)O)[2H])[2H])F)[2H]
InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i1D,2D,5D,6D
InChIKey
OLNTVTPDXPETLC-GMASCKFGSA-N
Synonyms
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
(3'R)-Ezetimibe
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)-azetidin-2-one
(3'R)-SCH 58235
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
108.82
TPSA
60.77
LogP / Solubility
WLOGP
4.89
MLOGP
4.33
XLogP3
4
Consensus LogP
4.41
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
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)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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