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CAS 1854126-42-3 Chloroquine-d5 (phosphate) molecular structure lightbox
CAS RN: 1854126-42-3

Chloroquine-d5 (phosphate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1854126-42-3
  • Purity/Analytical Methods: >99.0%
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1854126-42-3 / 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-(1,1,2,2,2-pentadeuterioethyl)pentane-1,4-diamine;bis(hydroperoxy-oxido-oxophosphanium);molecular hydrogen

Standard CAS: 1854126-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1854126-42-3
Multi CAS
No
Molecular Formula
C18H32ClN3O8P2
Molecular Weight
520.900000
Exact Mass
520.166700
SMILES
[HH].[HH].[2H]C([2H])([2H])C([2H])([2H])N(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OO[P+](=O)[O-].OO[P+](=O)[O-]
InChI
InChI=1S/C18H26ClN3.2HO4P.2H2/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-4-5(2)3;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H;2*1H/i1D3,4D2;;;;
InChIKey
ZUVKXDKEFPIRCV-SUIJGTMCSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
3
Molar refractivity
123.73
TPSA
167.34

LogP / Solubility

WLOGP
4.29
MLOGP
3.81
XLogP3
4.29
Consensus LogP
4.13
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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