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CAS 38272-92-3 Benzonitrile, 4,4′-[[2,2-bis[(4-cyanophenoxy)methyl]-1,3-propanediyl]bis(oxy)]bis- (9CI) molecular structure lightbox
CAS RN: 38272-92-3

Benzonitrile, 4,4′-[[2,2-bis[(4-cyanophenoxy)methyl]-1,3-propanediyl]bis(oxy)]bis- (9CI)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250202 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS38272-92-3
  • Purity/Analytical Methods: >99.0%
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38272-92-3 / 4-[3-(4-cyanophenoxy)-2,2-bis[(4-cyanophenoxy)methyl]propoxy]benzonitrile

Standard CAS: 38272-92-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38272-92-3
Multi CAS
Yes
Molecular Formula
C33H24N4O4
Molecular Weight
540.600000
Exact Mass
540.179755
InChI
InChI=1S/C33H24N4O2/c34-19-27-5-1-25(2-6-27)17-33(18-26-3-7-28(20-35)8-4-26,23-38-31-13-9-29(21-36)10-14-31)24-39-32-15-11-30(22-37)12-16-32/h1-16H,17-18,23-24H2
InChIKey
WDVQKZCZCRVAPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.15
Rotatable bonds
12
H-bond acceptors
8
Molar refractivity
149.04
TPSA
132.08

LogP / Solubility

WLOGP
5.78
MLOGP
5.12
XLogP3
5.9
Consensus LogP
5.6
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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