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CAS 172286-77-0 Homocarbonyltopsentin molecular structure lightbox
CAS RN: 172286-77-0

Homocarbonyltopsentin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS172286-77-0
  • Purity/Analytical Methods: >99.0%
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172286-77-0 / [2-(6-hydroxy-1H-indole-3-carbonyl)-1H-imidazol-5-yl]-(1H-indol-3-yl)methanone

Standard CAS: 172286-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172286-77-0
Multi CAS
No
Molecular Formula
C21H14N4O3
Molecular Weight
370.400000
Exact Mass
370.106590
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)C3=CN=C(N3)C(=O)C4=CNC5=C4C=CC(=C5)O
InChI
InChI=1S/C21H14N4O3/c26-11-5-6-13-15(9-23-17(13)7-11)20(28)21-24-10-18(25-21)19(27)14-8-22-16-4-2-1-3-12(14)16/h1-10,22-23,26H,(H,24,25)
InChIKey
DRCVQVIMGSWRLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
103.71
TPSA
114.63

LogP / Solubility

WLOGP
3.54
MLOGP
3.14
XLogP3
3.3
Consensus LogP
3.33
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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