CAS RN: 530116-59-7
2,5-Dibromo-3-(2-(2-methoxyethoxy)ethoxy)thiophene
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS530116-59-7
- Purity/Analytical Methods: >99.0%
530116-59-7 / 2,5-dibromo-3-[2-(2-methoxyethoxy)ethoxy]thiophene
Basic Information
CAS
530116-59-7
Multi CAS
No
Molecular Formula
C9H12BR2O3S
Molecular Weight
360.060000
Exact Mass
359.885340
InChI
InChI=1S/C9H12Br2O3S/c1-12-2-3-13-4-5-14-7-6-8(10)15-9(7)11/h6H,2-5H2,1H3
InChIKey
OKMDLJUUIYXCAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
67.91
TPSA
27.69
LogP / Solubility
WLOGP
3.31
MLOGP
2.94
XLogP3
3.3
Consensus LogP
3.18
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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