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CAS 41400-00-4 4-Methyl-1H-pyrrole-2,3,5-tricarboxylic acid molecular structure lightbox
CAS RN: 41400-00-4

4-Methyl-1H-pyrrole-2,3,5-tricarboxylic acid

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3 package records0 with current stock1 grade group
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Batchno.20250401 100mg Out of stock Inquiry
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41400-00-4 / 4-methyl-1H-pyrrole-2,3,5-tricarboxylic acid

4-Methyl-1H-pyrrole-2,3,5-tricarboxylic acid | 1H-Pyrrole-2,3,5-tricarboxylic acid, 4-methyl- | DTXSID10785614

Standard CAS: 41400-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
41400-00-4
Multi CAS
No
Molecular Formula
C8H7NO6
Molecular Weight
213.140000
Exact Mass
213.027337
SMILES
CC1=C(NC(=C1C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO6/c1-2-3(6(10)11)5(8(14)15)9-4(2)7(12)13/h9H,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKey
GQXVVNWZVFKOGE-UHFFFAOYSA-N
Synonyms
4-Methyl-1H-pyrrole-2,3,5-tricarboxylic acid 1H-Pyrrole-2,3,5-tricarboxylic acid, 4-methyl- DTXSID10785614 MFCD24480203 G68577

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
4
Molar refractivity
46.41
TPSA
127.69

LogP / Solubility

WLOGP
0.42
MLOGP
0.37
XLogP3
0.3
Consensus LogP
0.36
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-3.72

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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