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CAS 1065124-65-3 epsilon-momfluorothrin molecular structure lightbox
CAS RN: 1065124-65-3

epsilon-momfluorothrin

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  • Product code: starshine_CAS1065124-65-3
  • Purity/Analytical Methods: >99.0%
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1065124-65-3 / cis-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(Z)-2-cyanoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

epsilon-momfluorothrin | Momfluorothrin, (Z,1R,3R)- | 07I55PCC4G

Standard CAS: 1065124-65-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1065124-65-3
Multi CAS
No
Molecular Formula
C19H19F4NO3
Molecular Weight
385.400000
Exact Mass
385.130106
SMILES
C/C(=C/[C@@H]1[C@H](C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F)/C#N
InChI
InChI=1S/C19H19F4NO3/c1-9(6-24)5-12-13(19(12,2)3)18(25)27-8-11-16(22)14(20)10(7-26-4)15(21)17(11)23/h5,12-13H,7-8H2,1-4H3/b9-5-/t12-,13+/m1/s1
InChIKey
DPJITPZADZSLBP-DQXQJKBJSA-N
Synonyms
epsilon-momfluorothrin Momfluorothrin, (Z,1R,3R)- 07I55PCC4G Cyclopropanecarboxylic acid, 3-[(1Z)-2-cyano-1-propen-1-yl]-2,2-dimethyl-, [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl ester, (1R,3R)- CHEBI:87566

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
86.91
TPSA
59.32

LogP / Solubility

WLOGP
4.17
MLOGP
3.7
XLogP3
3.2
Consensus LogP
3.69
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

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
3.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H371: May cause damage to organs [Warning Specific target organ toxicity, single exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P270, P273, P301+P317, P308+P316, P330, P391, P405, and P501

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