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CAS 21757-82-4 Plifenat solution, 10μg/ml,u=2% molecular structure lightbox
CAS RN: 21757-82-4

Plifenat solution, 10μg/ml,u=2%

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 1ml In stock Shanghai Inquiry
  • Product code: LINP816595
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21757-82-4 / [2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl] acetate

Standard CAS: 21757-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21757-82-4
Multi CAS
No
Molecular Formula
C10H7Cl5O2
Molecular Weight
336.400000
Exact Mass
335.885918
SMILES
CC(=O)OC(C1=CC(=C(C=C1)Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3
InChIKey
FSGNOVKGEXRRHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.26
TPSA
26.3

LogP / Solubility

WLOGP
4.97
MLOGP
4.39
XLogP3
4.8
Consensus LogP
4.72
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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