CAS RN: 23462-25-1
phenazine-1,6-dicarboxylate
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS23462-25-1
- Purity/Analytical Methods: >99.0%
23462-25-1 / phenazine-1,6-dicarboxylic acid
Basic Information
CAS
23462-25-1
Multi CAS
No
Molecular Formula
C14H8N2O4
Molecular Weight
268.220000
Exact Mass
268.048407
SMILES
C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O
InChI
InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)
InChIKey
MJALVONLCNWZHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.96
TPSA
100.38
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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