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CAS 101007-06-1 ACRINATHRIN molecular structure lightbox
CAS RN: 101007-06-1

ACRINATHRIN

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  • Product code: starshine_CAS101007-06-1
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101007-06-1 / trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

Cyclopropanecarboxylic acid, 2,2-dimethyl-3-[(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1-propenyl]-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)- | orb1702622 | SCHEMBL7950491

Standard CAS: 101007-06-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101007-06-1
Multi CAS
Yes
Molecular Formula
C26H21F6NO5
Molecular Weight
541.400000
Exact Mass
541.132392
SMILES
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C
InChI
InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1
InChIKey
YLFSVIMMRPNPFK-WEQBUNFVSA-N
Synonyms
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-[(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1-propenyl]-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)- orb1702622 SCHEMBL7950491 SCHEMBL7950492 DTXSID50861163

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
119.3
TPSA
85.62

LogP / Solubility

WLOGP
6.45
MLOGP
5.72
XLogP3
6.8
Consensus LogP
6.32
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P271, P273, P304+P340, P317, P391, and P501

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