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CAS 16653-19-3 2-phenylmethoxyisoindole-1,3-dione molecular structure lightbox
CAS RN: 16653-19-3

2-phenylmethoxyisoindole-1,3-dione

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  • Product code: starshine_CAS16653-19-3
  • Purity/Analytical Methods: >99.0%
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16653-19-3 / 2-phenylmethoxyisoindole-1,3-dione

Standard CAS: 16653-19-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16653-19-3
Multi CAS
No
Molecular Formula
C15H11NO3
Molecular Weight
253.250000
Exact Mass
253.073893
SMILES
C1=CC=C(C=C1)CON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H11NO3/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
IOZADUIJKWISQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.17
TPSA
46.61

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.9
Consensus LogP
2.48
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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