CAS RN: 3326-35-0
5-Nitrofluorescein (isomer I)
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: ICTN0199
- Purity/Analytical Methods: >98.0%(T)
3326-35-0 / 3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one
Basic Information
CAS
3326-35-0
Multi CAS
Yes
Molecular Formula
C20H11NO7
Molecular Weight
377.300000
Exact Mass
377.053552
InChI
InChI=1S/C20H11NO7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21(25)26)7-13(14)19(24)28-20/h1-9,22-23H
InChIKey
UACQOMKZFGNRBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
94.68
TPSA
119.13
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
3.3
Consensus LogP
3.35
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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
Yes
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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