CAS RN: 84594-95-6
Iguratimod Impurity 5
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS84594-95-6
- Purity/Analytical Methods: >99.0%
84594-95-6 / 4-methoxy-2-nitro-1-phenoxybenzene
Basic Information
CAS
84594-95-6
Multi CAS
No
Molecular Formula
C13H11NO4
Molecular Weight
245.230000
Exact Mass
245.068808
InChI
InChI=1S/C13H11NO4/c1-17-11-7-8-13(12(9-11)14(15)16)18-10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
QVCYQPIZAWIRIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
66.16
TPSA
61.6
LogP / Solubility
WLOGP
3.4
MLOGP
2.99
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly 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)
-1.8
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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