CAS RN: 34403-74-2
8-bromo-7-methoxy-6-methyl-3,4-dihydronaphthalen-1(2H)-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS34403-74-2
- Purity/Analytical Methods: >99.0%
34403-74-2 / 8-bromo-7-methoxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
34403-74-2
Multi CAS
No
Molecular Formula
C12H13BRO2
Molecular Weight
269.130000
Exact Mass
268.009890
InChI
InChI=1S/C12H13BrO2/c1-7-6-8-4-3-5-9(14)10(8)11(13)12(7)15-2/h6H,3-5H2,1-2H3
InChIKey
JGESMIHIHNAITM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.7
TPSA
26.3
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
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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- Product Code: starshine_CAS34408-14-5
- Purity/Analytical method: >99.0%
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