CAS RN: 90844-16-9
MALONIC ACID, (P-HYDROXYBENZYL)- (7CI)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS90844-16-9
- Purity/Analytical Methods: >99.0%
90844-16-9 / 2-[(4-hydroxyphenyl)methyl]propanedioic acid
Basic Information
CAS
90844-16-9
Multi CAS
No
Molecular Formula
C10H10O5
Molecular Weight
210.180000
Exact Mass
210.052823
InChI
InChI=1S/C10H10O5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11H,5H2,(H,12,13)(H,14,15)
InChIKey
JXJNPXPDKYRHJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.57
TPSA
94.83
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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