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CAS 204005-46-9 SU 5416 molecular structure lightbox
CAS RN: 204005-46-9

SU 5416

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 10mg In stock Shanghai Inquiry
Batchno.20250707 1g In stock Shanghai, Chongqing Inquiry
Batchno.20250825 250mg In stock Shanghai, Shandong Inquiry
Batchno.20260604 50mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS204005-46-9
  • Purity/Analytical Methods: >99.0%
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204005-46-9 / 3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one

Standard CAS: 204005-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204005-46-9
Multi CAS
No
Molecular Formula
C15H14N2O
Molecular Weight
238.280000
Exact Mass
238.110613
SMILES
CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C
InChI
InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)
InChIKey
WUWDLXZGHZSWQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
73.21
TPSA
44.89

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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