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CAS 351003-00-4 1-ALLYL-3 5 7 9 11 13 15-HEPTAISOBUTYL-& molecular structure lightbox
CAS RN: 351003-00-4

1-ALLYL-3 5 7 9 11 13 15-HEPTAISOBUTYL-&

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1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251004 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS351003-00-4
  • Purity/Analytical Methods: >99.0%
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351003-00-4 / 1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-prop-2-enyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

Standard CAS: 351003-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
351003-00-4
Multi CAS
No
Molecular Formula
C31H68O12Si8
Molecular Weight
857.500000
Exact Mass
856.286490
InChI
InChI=1S/C31H68O12Si8/c1-16-17-44-32-45(18-25(2)3)35-48(21-28(8)9)37-46(33-44,19-26(4)5)39-50(23-30(12)13)40-47(34-44,20-27(6)7)38-49(36-45,22-29(10)11)42-51(41-48,43-50)24-31(14)15/h16,25-31H,1,17-24H2,2-15H3
InChIKey
PSHVSOPQXBHADK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
12
Molar refractivity
211.57
TPSA
110.76

LogP / Solubility

WLOGP
8.54
MLOGP
7.6
XLogP3
8.54
Consensus LogP
8.23
Log S (ESOL)
-9.48
Class (ESOL)
Insoluble
Log S (Ali)
-12.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

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
10

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