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CAS 53109-32-3 CYCLO(-HIS-PRO) molecular structure lightbox
CAS RN: 53109-32-3

CYCLO(-HIS-PRO)

  • Product code: SSC-160321
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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 53109-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

53109-32-3 / (3S,8aS)-3-(1H-imidazol-5-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Standard CAS: 53109-32-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53109-32-3
Multi CAS
Yes
Molecular Formula
C11H14N4O2
Molecular Weight
234.250000
Exact Mass
234.111676
InChI
InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1
InChIKey
NAKUGCPAQTUSBE-IUCAKERBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.96
TPSA
78.09

LogP / Solubility

WLOGP
-0.56
MLOGP
-0.49
XLogP3
-0.4
Consensus LogP
-0.48
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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