CAS RN: 29735-85-1
5-hydroxybenzofuran-3-carboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS29735-85-1
- Purity/Analytical Methods: >99.0%
29735-85-1 / 5-hydroxy-1-benzofuran-3-carboxylic acid
Basic Information
CAS
29735-85-1
Multi CAS
No
Molecular Formula
C9H6O4
Molecular Weight
178.140000
Exact Mass
178.026609
InChI
InChI=1S/C9H6O4/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4,10H,(H,11,12)
InChIKey
GWWDURABERRAPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.84
TPSA
70.67
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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