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CAS 72749-59-8 ADOGEN 464 molecular structure lightbox
CAS RN: 72749-59-8

ADOGEN 464

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250210 100ml In stock Shandong Inquiry
Batchno.20250923 25ml In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS72749-59-8
  • Purity/Analytical Methods: >99.0%
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72749-59-8 / methyl-tri(nonyl)azanium;methyl(trioctyl)azanium;tris-decyl(methyl)azanium;trichloride

Standard CAS: 72749-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72749-59-8
Multi CAS
No
Molecular Formula
C84H180CL3N3
Molecular Weight
1338.700000
Exact Mass
1336.324286
InChI
InChI=1S/C31H66N.C28H60N.C25H54N.3ClH/c1-5-8-11-14-17-20-23-26-29-32(4,30-27-24-21-18-15-12-9-6-2)31-28-25-22-19-16-13-10-7-3;1-5-8-11-14-17-20-23-26-29(4,27-24-21-18-15-12-9-6-2)28-25-22-19-16-13-10-7-3;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;;/h5-31H2,1-4H3;5-28H2,1-4H3;5-25H2,1-4H3;3*1H/q3*+1;;;/p-3
InChIKey
RMQKQYWUFZNCMA-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
90
Fraction Csp3
1
Rotatable bonds
72
H-bond acceptors
3
Molar refractivity
404.29
TPSA
0.0000

LogP / Solubility

WLOGP
20.07
MLOGP
17.8
XLogP3
20.07
Consensus LogP
19.31
Log S (ESOL)
-16.03
Class (ESOL)
Insoluble
Log S (Ali)
-25.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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