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CAS 1854126-45-6 Hydroxychloroquine-d4 (sulfate) molecular structure lightbox
CAS RN: 1854126-45-6

Hydroxychloroquine-d4 (sulfate)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251108 500μg In stock Shanghai Inquiry
  • Product code: starshine_CAS1854126-45-6
  • Purity/Analytical Methods: >99.0%
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1854126-45-6 / 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]-1,1,2,2-tetradeuterioethanol;sulfuric acid

Standard CAS: 1854126-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1854126-45-6
Multi CAS
No
Molecular Formula
C18H28ClN3O5S
Molecular Weight
438.000000
Exact Mass
437.168927
SMILES
[2H]C([2H])(C([2H])([2H])O)N(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OS(=O)(=O)O
InChI
InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)/i11D2,12D2;
InChIKey
JCBIVZZPXRZKTI-ZYMFQSNRSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
112.45
TPSA
122.99

LogP / Solubility

WLOGP
3.13
MLOGP
2.78
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

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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