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CAS 444315-16-6 PSS-[3-(2-Aminoethyl)amino]propyl-Heptaisobutyl substituted molecular structure lightbox
CAS RN: 444315-16-6

PSS-[3-(2-Aminoethyl)amino]propyl-Heptaisobutyl substituted

  • Product code: SSC-152448
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 444315-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

444315-16-6 / N'-[3-[3,5,7,9,11,13,15-heptakis(2-methylpropyl)-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]icosan-1-yl]propyl]ethane-1,2-diamine

Standard CAS: 444315-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
444315-16-6
Multi CAS
No
Molecular Formula
C33H76N2O12Si8
Molecular Weight
917.600000
Exact Mass
916.355238
InChI
InChI=1S/C33H76N2O12Si8/c1-27(2)20-49-36-48(19-15-17-35-18-16-34)37-50(21-28(3)4)41-52(39-49,23-30(7)8)45-55(26-33(13)14)46-53(40-49,24-31(9)10)42-51(38-48,22-29(5)6)44-54(43-50,47-55)25-32(11)12/h27-33,35H,15-26,34H2,1-14H3
InChIKey
KHYRGQGGJMEVTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
1
Rotatable bonds
20
H-bond acceptors
14
H-bond donors
2
Molar refractivity
227.92
TPSA
148.81

LogP / Solubility

WLOGP
7.3
MLOGP
6.51
XLogP3
7.3
Consensus LogP
7.04
Log S (ESOL)
-8.81
Class (ESOL)
Insoluble
Log S (Ali)
-12.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.08
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

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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