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CAS 1383809-87-7 fluindapyr molecular structure lightbox
CAS RN: 1383809-87-7

fluindapyr

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  • Product code: starshine_CAS1383809-87-7
  • Purity/Analytical Methods: >99.0%
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1383809-87-7 / 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydroinden-4-yl)-1-methylpyrazole-4-carboxamide

Standard CAS: 1383809-87-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1383809-87-7
Multi CAS
No
Molecular Formula
C18H20F3N3O
Molecular Weight
351.400000
Exact Mass
351.155847
SMILES
CC1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C
InChI
InChI=1S/C18H20F3N3O/c1-9-7-18(2,3)14-11(19)5-6-12(13(9)14)22-17(25)10-8-24(4)23-15(10)16(20)21/h5-6,8-9,16H,7H2,1-4H3,(H,22,25)
InChIKey
XCGBHLLWJZOLEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.58
TPSA
46.92

LogP / Solubility

WLOGP
4.53
MLOGP
4.01
XLogP3
3.9
Consensus LogP
4.15
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] 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, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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