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CAS 1433875-21-8 ACT 080803 molecular structure lightbox
CAS RN: 1433875-21-8

ACT 080803

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250323 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1433875-21-8
  • Purity/Analytical Methods: >99.0%
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1433875-21-8 / 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine

Standard CAS: 1433875-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1433875-21-8
Multi CAS
No
Molecular Formula
C16H13Br2N5O2
Molecular Weight
467.100000
Exact Mass
466.941550
SMILES
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)N)Br
InChI
InChI=1S/C16H13Br2N5O2/c17-11-3-1-10(2-4-11)13-14(19)22-9-23-15(13)24-5-6-25-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,22,23)
InChIKey
LFEPQTGGEXKQEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
100.3
TPSA
96.04

LogP / Solubility

WLOGP
3.5
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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