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CAS RN: 304876-05-9
5-BROMO-3-ETHYL-1,3-DIHYDRO-INDOL-2-ONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS304876-05-9
- Purity/Analytical Methods: >99.0%
304876-05-9 / 5-bromo-3-ethyl-1,3-dihydroindol-2-one
Basic Information
CAS
304876-05-9
Multi CAS
No
Molecular Formula
BC10H10ORn
Molecular Weight
240.100000
Exact Mass
238.994580
InChI
InChI=1S/C10H10BrNO/c1-2-7-8-5-6(11)3-4-9(8)12-10(7)13/h3-5,7H,2H2,1H3,(H,12,13)
InChIKey
VCFJZJWPWMXDAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.8
TPSA
29.1
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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