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CAS 7630-74-2 Dehydronuciferine molecular structure lightbox
CAS RN: 7630-74-2

Dehydronuciferine

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7630-74-2 / 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene

Dehydronuciferine | 5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline | 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene

Standard CAS: 7630-74-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
7630-74-2
Multi CAS
No
Molecular Formula
C19H19NO2
Molecular Weight
293.400000
Exact Mass
293.141579
SMILES
CN1CCC2=CC(=C(C3=C2C1=CC4=CC=CC=C43)OC)OC
InChI
InChI=1S/C19H19NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,10-11H,8-9H2,1-3H3
InChIKey
JBGSWIBJAGBGOP-UHFFFAOYSA-N
Synonyms
Dehydronuciferine 5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene Y87HRZ3K29 DTXSID801183819

Physical Properties

Melting Point
130 - 131 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
91.53
TPSA
21.7

LogP / Solubility

WLOGP
4
MLOGP
3.53
XLogP3
4.5
Consensus LogP
4.01
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

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
3

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