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CAS 445222-91-3 2′-amino-3′-cyano-1-methyl-1,3,5′,6′,7′,8′-hexahydro-2,5′-dioxospiro[2H-indol-3,4′-(4’H)-chromene] molecular structure lightbox
CAS RN: 445222-91-3

2′-amino-3′-cyano-1-methyl-1,3,5′,6′,7′,8′-hexahydro-2,5′-dioxospiro[2H-indol-3,4′-(4’H)-chromene]

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250720 100mg In stock Shanghai Inquiry
Batchno.20250113 250mg In stock Shanghai Inquiry
Batchno.20250523 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS445222-91-3
  • Purity/Analytical Methods: >99.0%
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445222-91-3 / 2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile

Standard CAS: 445222-91-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
445222-91-3
Multi CAS
Yes
Molecular Formula
C18H15N3O3
Molecular Weight
321.300000
Exact Mass
321.111341
InChI
InChI=1S/C18H15N3O3/c1-21-12-6-3-2-5-10(12)18(17(21)23)11(9-19)16(20)24-14-8-4-7-13(22)15(14)18/h2-3,5-6H,4,7-8,20H2,1H3
InChIKey
VXTHFLXWLSPJSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.28
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.33
TPSA
96.42

LogP / Solubility

WLOGP
1.63
MLOGP
1.45
XLogP3
0.8
Consensus LogP
1.29
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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