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CAS 36167-63-2 Halofantrine hydrochloride molecular structure lightbox
CAS RN: 36167-63-2

Halofantrine hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250421 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS36167-63-2
  • Purity/Analytical Methods: >99.0%
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36167-63-2 / 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride

Standard CAS: 36167-63-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36167-63-2
Multi CAS
Yes
Molecular Formula
C26H31CL3F3NO
Molecular Weight
536.900000
Exact Mass
535.142332
InChI
InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H
InChIKey
WANGFTDWOFGECH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
14
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
139.56
TPSA
23.47

LogP / Solubility

WLOGP
9.07
MLOGP
8.02
XLogP3
9.07
Consensus LogP
8.72
Log S (ESOL)
-8.53
Class (ESOL)
Insoluble
Log S (Ali)
-10.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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