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CAS 2211903-84-1 KX-01-191 molecular structure lightbox
CAS RN: 2211903-84-1

KX-01-191

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2211903-84-1
  • Purity/Analytical Methods: >99.0%
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2211903-84-1 / 2-(4-tributylstannylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

Standard CAS: 2211903-84-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2211903-84-1
Multi CAS
No
Molecular Formula
C28H39N3OSn
Molecular Weight
552.300000
Exact Mass
553.211515
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O
InChI
InChI=1S/C16H12N3O.3C4H9.Sn/c20-16-12-7-4-8-13-14(12)19(10-9-17-16)15(18-13)11-5-2-1-3-6-11;3*1-3-4-2;/h2-8H,9-10H2,(H,17,20);3*1,3-4H2,2H3;
InChIKey
AOQSHPQTNVDAAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.04
TPSA
46.92

LogP / Solubility

WLOGP
6.5
MLOGP
5.76
XLogP3
6.5
Consensus LogP
6.25
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3

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