CAS RN: 209347-94-4
5-BROMO-6-CHLORO-3-INDOLYL CAPRYLATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS209347-94-4
- Purity/Analytical Methods: >99.0%
209347-94-4 / (5-bromo-6-chloro-1H-indol-3-yl) octanoate
Basic Information
CAS
209347-94-4
Multi CAS
No
Molecular Formula
C16H19BrClNO2
Molecular Weight
372.700000
Exact Mass
371.028770
SMILES
CCCCCCCC(=O)OC1=CNC2=CC(=C(C=C21)Br)Cl
InChI
InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-16(20)21-15-10-19-14-9-13(18)12(17)8-11(14)15/h8-10,19H,2-7H2,1H3
InChIKey
HODNRFUPDHGKHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.02
TPSA
42.09
LogP / Solubility
WLOGP
5.85
MLOGP
5.17
XLogP3
6.1
Consensus LogP
5.71
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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