CAS RN: 1784641-78-6
2-Furancarboxylic acid, 4-formyl-
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1784641-78-6
- Purity/Analytical Methods: >99.0%
1784641-78-6 / 4-formylfuran-2-carboxylic acid
Basic Information
CAS
1784641-78-6
Multi CAS
No
Molecular Formula
C6H4O4
Molecular Weight
140.090000
Exact Mass
140.010959
SMILES
C1=C(OC=C1C=O)C(=O)O
InChI
InChI=1S/C6H4O4/c7-2-4-1-5(6(8)9)10-3-4/h1-3H,(H,8,9)
InChIKey
VGJYVADXDZIDMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.05
TPSA
67.51
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
0.3
Consensus LogP
0.59
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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