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CAS 144171-61-9 Indoxacarb molecular structure lightbox
CAS RN: 144171-61-9

Indoxacarb

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11 package records6 with current stock6 grade groups
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  • Product code: starshine_CAS144171-61-9
  • Purity/Analytical Methods: >99.0%
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144171-61-9 / methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

Standard CAS: 144171-61-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144171-61-9
Multi CAS
No
Molecular Formula
C22H17ClF3N3O7
Molecular Weight
527.800000
Exact Mass
527.070712
SMILES
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
InChI
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
InChIKey
VBCVPMMZEGZULK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
8
Molar refractivity
117.64
TPSA
106.97

LogP / Solubility

WLOGP
4.09
MLOGP
3.64
XLogP3
4.8
Consensus LogP
4.18
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Environmental Hazard Irritant
Signal
Danger
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H332: Harmful if inhaled [Warning Acute toxicity, inhalation] H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P317, P319, P321, P330, P333+P317, P362+P364, P391, P405, and P501

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