CAS RN: 24645-80-5
P-HYDROXYPHENYLGLYOXAL MONOHYDRATE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS24645-80-5
- Purity/Analytical Methods: >99.0%
24645-80-5 / 2-(4-hydroxyphenyl)-2-oxoacetaldehyde
Basic Information
CAS
24645-80-5
Multi CAS
Yes
Molecular Formula
C8H6O3
Molecular Weight
150.130000
Exact Mass
150.031694
InChI
InChI=1S/C8H6O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-5,10H
InChIKey
MTMONFVFAYLRSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.5
TPSA
54.37
LogP / Solubility
WLOGP
0.77
MLOGP
0.67
XLogP3
1.4
Consensus LogP
0.95
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.09
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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