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CAS 33821-58-8 CHEMBRDG-BB 4002882 molecular structure lightbox
CAS RN: 33821-58-8

CHEMBRDG-BB 4002882

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250403 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS33821-58-8
  • Purity/Analytical Methods: >99.0%
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33821-58-8 / 6-methyl-4-oxo-1H-pyridine-3-carboxylic acid

Standard CAS: 33821-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33821-58-8
Multi CAS
Yes
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
InChI
InChI=1S/C7H7NO3/c1-4-2-6(9)5(3-8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
AOJLDZLRTUWFFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.76
TPSA
70.16

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
XLogP3
0.8
Consensus LogP
0.5
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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