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CAS 4116-42-1 4-(2-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)-2-hydroxybenzoic acid molecular structure lightbox
CAS RN: 4116-42-1

4-(2-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)-2-hydroxybenzoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250611 100mg / 250mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: LIND907181
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4116-42-1 / 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-hydroxybenzoic acid

Standard CAS: 4116-42-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4116-42-1
Multi CAS
Yes
Molecular Formula
C13H11N3O6
Molecular Weight
305.240000
Exact Mass
305.064785
InChI
InChI=1S/C13H11N3O6/c17-9-5-7(1-2-8(9)12(20)21)14-11(19)6-16-4-3-10(18)15-13(16)22/h1-5,17H,6H2,(H,14,19)(H,20,21)(H,15,18,22)
InChIKey
CSMIMYLGRREXAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
75.02
TPSA
141.49

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.36
XLogP3
-0.2
Consensus LogP
-0.33
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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