CAS RN: 2243978-33-6
N1,N4,2,5-tetrahydroxyterephthalamide
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2243978-33-6
- Purity/Analytical Methods: >99.0%
2243978-33-6 / 1-N,4-N,2,5-tetrahydroxybenzene-1,4-dicarboxamide
Basic Information
CAS
2243978-33-6
Multi CAS
No
Molecular Formula
C8H8N2O6
Molecular Weight
228.160000
Exact Mass
228.038236
SMILES
C1=C(C(=CC(=C1O)C(=O)NO)O)C(=O)NO
InChI
InChI=1S/C8H8N2O6/c11-5-1-3(7(13)9-15)6(12)2-4(5)8(14)10-16/h1-2,11-12,15-16H,(H,9,13)(H,10,14)
InChIKey
MWYAJXLJJYJXSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
6
Molar refractivity
48.28
TPSA
139.12
LogP / Solubility
WLOGP
-0.66
MLOGP
-0.58
XLogP3
-0.1
Consensus LogP
-0.45
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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