CAS RN: 21278-45-5
4,4′-(1,2-diazenediyl)bis-1,2-Benzenedicarboxylic acid
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: LINB887228
21278-45-5 / 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid
Basic Information
CAS
21278-45-5
Multi CAS
No
Molecular Formula
C16H10N2O8
Molecular Weight
358.260000
Exact Mass
358.043715
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10N2O8/c19-13(20)9-3-1-7(5-11(9)15(23)24)17-18-8-2-4-10(14(21)22)12(6-8)16(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
PHDVEJUSUBVDMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
84.9
TPSA
173.92
LogP / Solubility
WLOGP
2.89
MLOGP
2.57
XLogP3
1.8
Consensus LogP
2.42
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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