CAS RN: 345666-04-8
Thiophene, 2,5-dibromo-3,4-dimethoxy-
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS345666-04-8
- Purity/Analytical Methods: >99.0%
345666-04-8 / 2,5-dibromo-3,4-dimethoxythiophene
Basic Information
CAS
345666-04-8
Multi CAS
No
Molecular Formula
C6H6BR2O2S
Molecular Weight
301.990000
Exact Mass
301.843480
InChI
InChI=1S/C6H6Br2O2S/c1-9-3-4(10-2)6(8)11-5(3)7/h1-2H3
InChIKey
QMHRYWIPMADVNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.82
TPSA
18.46
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.6
Consensus LogP
3.27
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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