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CAS 848591-89-9 Pyrrolo[3,4-c]pyrrole, octahydro-2-Methyl-5-(6-phenyl-3-pyridazinyl)- molecular structure lightbox
CAS RN: 848591-89-9

Pyrrolo[3,4-c]pyrrole, octahydro-2-Methyl-5-(6-phenyl-3-pyridazinyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS848591-89-9
  • Purity/Analytical Methods: >99.0%
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848591-89-9 / 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

Standard CAS: 848591-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
848591-89-9
Multi CAS
Yes
Molecular Formula
C17H20N4
Molecular Weight
280.370000
Exact Mass
280.168797
InChI
InChI=1S/C17H20N4/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3
InChIKey
GTMRUYCIJSNXGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
84.16
TPSA
32.26

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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