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CAS 1593543-00-0 (3S,4R)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one molecular structure lightbox
CAS RN: 1593543-00-0

(3S,4R)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one

  • Product code: SSC-067345
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1593543-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1593543-00-0 / (3S,4R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

Standard CAS: 1593543-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1593543-00-0
Multi CAS
No
Molecular Formula
C24H21F2NO3
Molecular Weight
409.400000
Exact Mass
409.148950
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
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-/m0/s1
InChIKey
OLNTVTPDXPETLC-VABKMULXSA-N

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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