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CAS 175033-36-0 NO-ASPIRIN 1 molecular structure lightbox
CAS RN: 175033-36-0

NO-ASPIRIN 1

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Batchno.20260325 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS175033-36-0
  • Purity/Analytical Methods: >99.0%
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175033-36-0 / [3-(nitrooxymethyl)phenyl] 2-acetyloxybenzoate

Standard CAS: 175033-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175033-36-0
Multi CAS
No
Molecular Formula
C16H13NO7
Molecular Weight
331.280000
Exact Mass
331.069202
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-]
InChI
InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3
InChIKey
IOJUJUOXKXMJNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
80.93
TPSA
104.97

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.9
Consensus LogP
2.56
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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