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CAS 1643958-21-7 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 1643958-21-7

INDEX NAME NOT YET ASSIGNED

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250421 100mg In stock Shanghai Inquiry
Batchno.20260321 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250722 1g In stock Tianjin Inquiry
Batchno.20250222 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1643958-21-7
  • Purity/Analytical Methods: >99.0%
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1643958-21-7 / N-[10,16-bis(4-tert-butylphenyl)-13-oxo-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide

Standard CAS: 1643958-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1643958-21-7
Multi CAS
No
Molecular Formula
C41H37F3NO5PS
Molecular Weight
743.800000
Exact Mass
743.208216
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=CC=C(C=C7)C(C)(C)C)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C41H37F3NO5PS/c1-39(2,3)29-19-15-25(16-20-29)33-23-27-11-7-9-13-31(27)35-36-32-14-10-8-12-28(32)24-34(26-17-21-30(22-18-26)40(4,5)6)38(36)50-51(46,49-37(33)35)45-52(47,48)41(42,43)44/h7-24H,1-6H3,(H,45,46)
InChIKey
DUXHBZLTOZGKSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
32
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
202.13
TPSA
81.7

LogP / Solubility

WLOGP
11.91
MLOGP
10.54
XLogP3
12.4
Consensus LogP
11.62
Log S (ESOL)
-12.14
Class (ESOL)
Insoluble
Log S (Ali)
-14.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.2

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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