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CAS 165393-48-6 bis[6-(5,6-dihydrochelerythrinyl)]amine molecular structure lightbox
CAS RN: 165393-48-6

bis[6-(5,6-dihydrochelerythrinyl)]amine

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  • Product code: starshine_CAS165393-48-6
  • Purity/Analytical Methods: >99.0%
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165393-48-6 / N-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine

Standard CAS: 165393-48-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
165393-48-6
Multi CAS
No
Molecular Formula
C42H37N3O8
Molecular Weight
711.800000
Exact Mass
711.258065
SMILES
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)NC6C7=C(C=CC(=C7OC)OC)C8=C(N6C)C9=CC1=C(C=C9C=C8)OCO1
InChI
InChI=1S/C42H37N3O8/c1-44-37-25(9-7-21-15-31-33(17-27(21)37)52-19-50-31)23-11-13-29(46-3)39(48-5)35(23)41(44)43-42-36-24(12-14-30(47-4)40(36)49-6)26-10-8-22-16-32-34(53-20-51-32)18-28(22)38(26)45(42)2/h7-18,41-43H,19-20H2,1-6H3
InChIKey
OZEFMOJRNJPFRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
32
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
1
Molar refractivity
202.65
TPSA
92.35

LogP / Solubility

WLOGP
8.01
MLOGP
7.11
XLogP3
8.1
Consensus LogP
7.74
Log S (ESOL)
-9.35
Class (ESOL)
Insoluble
Log S (Ali)
-11.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.65
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)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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