CAS RN: 42955-73-7
4-NITROACRIDINE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS42955-73-7
- Purity/Analytical Methods: >99.0%
42955-73-7 / 4-nitroacridine
Basic Information
CAS
42955-73-7
Multi CAS
No
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
InChI
InChI=1S/C13H8N2O2/c16-15(17)12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8H
InChIKey
VOXJXIMFTHTSAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.9
TPSA
56.03
LogP / Solubility
WLOGP
3.3
MLOGP
2.9
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS42965-55-9
- Purity/Analytical method: >99.0%
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