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CAS 16915-70-1 Nifursol molecular structure lightbox
CAS RN: 16915-70-1

Nifursol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250926 100mg / 500mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS16915-70-1
  • Purity/Analytical Methods: >99.0%
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16915-70-1 / 2-hydroxy-3,5-dinitro-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

Standard CAS: 16915-70-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16915-70-1
Multi CAS
No
Molecular Formula
C12H7N5O9
Molecular Weight
365.210000
Exact Mass
365.024377
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+
InChIKey
XXUXXCZCUGIGPP-WLRTZDKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
2
Molar refractivity
81.84
TPSA
204.25

LogP / Solubility

WLOGP
1.47
MLOGP
1.32
XLogP3
2.2
Consensus LogP
1.66
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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