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CAS 34122-01-5 Pyrimido[4,5-c]pyridazin-5(1H)-one (9CI) molecular structure lightbox
CAS RN: 34122-01-5

Pyrimido[4,5-c]pyridazin-5(1H)-one (9CI)

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  • Product code: starshine_CAS34122-01-5
  • Purity/Analytical Methods: >99.0%
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34122-01-5 / 4aH-pyrimido[4,5-c]pyridazin-5-one

Standard CAS: 34122-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34122-01-5
Multi CAS
Yes
Molecular Formula
C6H4N4O
Molecular Weight
148.120000
Exact Mass
148.038511
InChI
InChI=1S/C6H4N4O/c11-6-4-1-2-9-10-5(4)7-3-8-6/h1-3H,(H,7,8,10,11)
InChIKey
ZZMFFWQHOSUHLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.17
H-bond acceptors
4
Molar refractivity
38.42
TPSA
66.51

LogP / Solubility

WLOGP
0.55
MLOGP
0.48
XLogP3
0.2
Consensus LogP
0.41
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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