![CAS 302929-47-1 Dibenzo[b,h][1,4,7,10,13]pentaoxacyclopentadecin, 2,3,13,14-tetrabromo-6,7,9,10,17,18-hexahydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/302929-47-1.gif)
CAS RN: 302929-47-1
Dibenzo[b,h][1,4,7,10,13]pentaoxacyclopentadecin, 2,3,13,14-tetrabromo-6,7,9,10,17,18-hexahydro-
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS302929-47-1
- Purity/Analytical Methods: >99.0%
302929-47-1 / 8,9,21,22-tetrabromo-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
Basic Information
CAS
302929-47-1
Multi CAS
No
Molecular Formula
C18H16BR4O5
Molecular Weight
631.900000
Exact Mass
631.769030
InChI
InChI=1S/C18H16Br4O5/c19-11-7-15-17(9-13(11)21)26-5-6-27-18-10-14(22)12(20)8-16(18)25-4-2-23-1-3-24-15/h7-10H,1-6H2
InChIKey
HAPZGPUUUFZLAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
H-bond acceptors
5
Molar refractivity
116.48
TPSA
46.15
LogP / Solubility
WLOGP
5.98
MLOGP
5.32
XLogP3
5.9
Consensus LogP
5.73
Log S (ESOL)
-7.86
Class (ESOL)
Insoluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4
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