CAS RN: 32971-88-3
2-methylbenzene-1,3,5-tricarboxylic acid
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LINM887591
32971-88-3 / 2-methylbenzene-1,3,5-tricarboxylic acid
Basic Information
CAS
32971-88-3
Multi CAS
No
Molecular Formula
C10H8O6
Molecular Weight
224.170000
Exact Mass
224.032088
InChI
InChI=1S/C10H8O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKey
AYXZCFRWTIRMLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.06
TPSA
111.9
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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