CAS RN: 79183-19-0
1-(3,4-DICHLOROBENZYL)-1H-INDOLE-2,3-DIONE
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS79183-19-0
- Purity/Analytical Methods: >99.0%
79183-19-0 / 1-[(3,4-dichlorophenyl)methyl]indole-2,3-dione
Basic Information
CAS
79183-19-0
Multi CAS
Yes
Molecular Formula
C15H9CL2NO2
Molecular Weight
306.100000
Exact Mass
305.001034
InChI
InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
InChIKey
KGRJPLRFGLMQMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
78.42
TPSA
37.38
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
3.6
Consensus LogP
3.54
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.94
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
1.5
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