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CAS 122475-42-7 4-O-(3-nitropropanoyl)corollin molecular structure lightbox
CAS RN: 122475-42-7

4-O-(3-nitropropanoyl)corollin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS122475-42-7
  • Purity/Analytical Methods: >99.0%
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122475-42-7 / [6-hydroxy-3,4,5-tris(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate

Standard CAS: 122475-42-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122475-42-7
Multi CAS
No
Molecular Formula
C18H24N4O18
Molecular Weight
584.400000
Exact Mass
584.108560
SMILES
C(C[N+](=O)[O-])C(=O)OCC1C(C(C(C(O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]
InChI
InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2
InChIKey
JMPKPWBLQUWFHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.78
Rotatable bonds
17
H-bond acceptors
18
H-bond donors
1
Molar refractivity
117.39
TPSA
307.22

LogP / Solubility

WLOGP
-2.35
MLOGP
-2.02
XLogP3
-1
Consensus LogP
-1.79
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.95

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
6.5

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