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CAS 7284-16-4 P-NITROPHENYL BETA-D-N,N’-DIACETYLCHITOBIOSE molecular structure lightbox
CAS RN: 7284-16-4

P-NITROPHENYL BETA-D-N,N’-DIACETYLCHITOBIOSE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251216 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS7284-16-4
  • Purity/Analytical Methods: >99.0%
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7284-16-4 / N-[2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Standard CAS: 7284-16-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7284-16-4
Multi CAS
Yes
Molecular Formula
C22H31N3O13
Molecular Weight
545.500000
Exact Mass
545.185688
InChI
InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)
InChIKey
HWBFEVWOQMUQIE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
7
Molar refractivity
123.32
TPSA
239.41

LogP / Solubility

WLOGP
-3.11
MLOGP
-2.7
XLogP3
-2.6
Consensus LogP
-2.8
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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