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CAS 872169-32-9 FMOC-D-DAB(IVDDE)-OH molecular structure lightbox
CAS RN: 872169-32-9

FMOC-D-DAB(IVDDE)-OH

  • Product code: SSC-196940
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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 872169-32-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

872169-32-9 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]butanoic acid

Standard CAS: 872169-32-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
872169-32-9
Multi CAS
Yes
Molecular Formula
C32H38N2O6
Molecular Weight
546.700000
Exact Mass
546.272987
InChI
InChI=1S/C32H38N2O6/c1-19(2)15-26(29-27(35)16-32(3,4)17-28(29)36)33-14-13-25(30(37)38)34-31(39)40-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,19,24-25,35H,13-18H2,1-4H3,(H,34,39)(H,37,38)/t25-/m1/s1
InChIKey
IMMMALLSYWTSAX-RUZDIDTESA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
3
Molar refractivity
153.68
TPSA
125.29

LogP / Solubility

WLOGP
6.06
MLOGP
5.37
XLogP3
5.2
Consensus LogP
5.54
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
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
Yes
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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