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CAS 217798-39-5 Ethaselen molecular structure lightbox
CAS RN: 217798-39-5

Ethaselen

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  • Product code: starshine_CAS217798-39-5
  • Purity/Analytical Methods: >99.0%
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217798-39-5 / 2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyl]-1,2-benzoselenazol-3-one

Standard CAS: 217798-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217798-39-5
Multi CAS
No
Molecular Formula
C16H12N2O2Se2
Molecular Weight
422.200000
Exact Mass
423.922920
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)CCN3C(=O)C4=CC=CC=C4[Se]3
InChI
InChI=1S/C16H12N2O2Se2/c19-15-11-5-1-3-7-13(11)21-17(15)9-10-18-16(20)12-6-2-4-8-14(12)22-18/h1-8H,9-10H2
InChIKey
SFFSGPCYJCMDJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
90.3
TPSA
44

LogP / Solubility

WLOGP
1.13
MLOGP
1.02
XLogP3
1.13
Consensus LogP
1.09
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-4.49

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
3

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