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CAS RN: 1356962-87-2
3-(5-broMo-2-chloropyriMidin-4-yl)-1H-indole
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1356962-87-2
- Purity/Analytical Methods: >99.0%
1356962-87-2 / 3-(5-bromo-2-chloropyrimidin-4-yl)-1H-indole
Basic Information
CAS
1356962-87-2
Multi CAS
No
Molecular Formula
C12H7BrClN3
Molecular Weight
308.560000
Exact Mass
306.951190
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=NC(=NC=C3Br)Cl
InChI
InChI=1S/C12H7BrClN3/c13-9-6-16-12(14)17-11(9)8-5-15-10-4-2-1-3-7(8)10/h1-6,15H
InChIKey
BGPOKROODJQYFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.03
TPSA
41.57
LogP / Solubility
WLOGP
4.04
MLOGP
3.57
XLogP3
3.6
Consensus LogP
3.74
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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