CAS RN: 529502-60-1
1,2,3,4,5,6-hexa(prop-1-yn-1-yl)benzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINH887169
529502-60-1 / 1,2,3,4,5,6-hexakis(prop-1-ynyl)benzene
Basic Information
CAS
529502-60-1
Multi CAS
No
Molecular Formula
C24H18
Molecular Weight
306.400000
Exact Mass
306.140851
InChI
InChI=1S/C24H18/c1-7-13-19-20(14-8-2)22(16-10-4)24(18-12-6)23(17-11-5)21(19)15-9-3/h1-6H3
InChIKey
AQUDVGDBPWMSED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
6
Molar refractivity
101.75
TPSA
0.0000
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
6.5
Consensus LogP
4.63
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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