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CAS 186046-82-2 Fmoc-PNA-A(Bhoc)-OH molecular structure lightbox
CAS RN: 186046-82-2

Fmoc-PNA-A(Bhoc)-OH

  • Product code: SSC-086203
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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 186046-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95% 0 Out of Stock Shanghai Inquiry

186046-82-2 / 2-[[2-[6-(benzhydryloxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid

Standard CAS: 186046-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186046-82-2
Multi CAS
No
Molecular Formula
C40H35N7O7
Molecular Weight
725.700000
Exact Mass
725.259796
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=C4C(=NC=N3)N(C=N4)CC(=O)N(CCNC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)CC(=O)O
InChI
InChI=1S/C40H35N7O7/c48-33(46(22-34(49)50)20-19-41-39(51)53-23-32-30-17-9-7-15-28(30)29-16-8-10-18-31(29)32)21-47-25-44-35-37(42-24-43-38(35)47)45-40(52)54-36(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-18,24-25,32,36H,19-23H2,(H,41,51)(H,49,50)(H,42,43,45,52)
InChIKey
LVVQRXRVCLWIIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
33
Fraction Csp3
0.17
Rotatable bonds
13
H-bond acceptors
10
H-bond donors
3
Molar refractivity
197.44
TPSA
177.87

LogP / Solubility

WLOGP
5.62
MLOGP
5.01
XLogP3
5.2
Consensus LogP
5.28
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.6
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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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