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CAS 899946-56-6 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one molecular structure lightbox
CAS RN: 899946-56-6

6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250111 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS899946-56-6
  • Purity/Analytical Methods: >99.0%
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899946-56-6 / 6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one

Standard CAS: 899946-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
899946-56-6
Multi CAS
No
Molecular Formula
C19FH17N2O3
Molecular Weight
340.300000
Exact Mass
340.122321
InChI
InChI=1S/C19H17FN2O3/c1-24-17-8-6-14(11-18(17)25-2)16-7-9-19(23)22(21-16)12-13-4-3-5-15(20)10-13/h3-11H,12H2,1-2H3
InChIKey
LWTVHLFRKFPCAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
92.54
TPSA
53.35

LogP / Solubility

WLOGP
3.11
MLOGP
2.76
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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