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CAS 78416-81-6 HL 725 molecular structure lightbox
CAS RN: 78416-81-6

HL 725

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5 package records0 with current stock2 grade groups
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Batchno.20260428 10mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS78416-81-6
  • Purity/Analytical Methods: >99.0%
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78416-81-6 / 9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

Standard CAS: 78416-81-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78416-81-6
Multi CAS
Yes
Molecular Formula
C24H28CLN3O3
Molecular Weight
441.900000
Exact Mass
441.181920
InChI
InChI=1S/C24H27N3O3.ClH/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4;/h9-13H,7-8H2,1-6H3;1H
InChIKey
DTCZZBVPTHVXFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
125.04
TPSA
57.75

LogP / Solubility

WLOGP
4.01
MLOGP
3.55
XLogP3
4.01
Consensus LogP
3.86
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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