CAS RN: 469-65-8
piscidic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS469-65-8
- Purity/Analytical Methods: >99.0%
469-65-8 / 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Basic Information
CAS
469-65-8
Multi CAS
Yes
Molecular Formula
C11H12O7
Molecular Weight
256.210000
Exact Mass
256.058303
InChI
InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)
InChIKey
TUODPMGCCJSJRH-UHFFFAOYSA-N
Physical Properties
Melting Point
186 - 187 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
5
Molar refractivity
58.04
TPSA
135.29
LogP / Solubility
WLOGP
-0.8
MLOGP
-0.7
XLogP3
-0.5
Consensus LogP
-0.67
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-4.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- CAS RN: 470-65-5
- Product Code: starshine_CAS470-65-5
- Purity/Analytical method: >99.0%
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