![CAS 1307899-44-0 4,8-dibromo-6-(2-ethylhexyl)-[1,2,5]thiadiazolo[3,4-f]benzotriazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1307899-44-0.gif)
CAS RN: 1307899-44-0
4,8-dibromo-6-(2-ethylhexyl)-[1,2,5]thiadiazolo[3,4-f]benzotriazole
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1307899-44-0
- Purity/Analytical Methods: >99.0%
1307899-44-0 / 2,8-dibromo-11-(2-ethylhexyl)-5lambda4-thia-4,6,10,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
Basic Information
CAS
1307899-44-0
Multi CAS
No
Molecular Formula
C14H17Br2N5S
Molecular Weight
447.200000
Exact Mass
446.955090
SMILES
CCCCC(CC)CN1N=C2C(=C3C(=C(C2=N1)Br)N=S=N3)Br
InChI
InChI=1S/C14H17Br2N5S/c1-3-5-6-8(4-2)7-21-17-11-9(15)13-14(20-22-19-13)10(16)12(11)18-21/h8H,3-7H2,1-2H3
InChIKey
UTGGTXAEOYGVGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
97.78
TPSA
55.43
LogP / Solubility
WLOGP
5.9
MLOGP
5.22
XLogP3
7.1
Consensus LogP
6.07
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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