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CAS 440-17-5 Trifluoperazine Dihydrochloride molecular structure lightbox
CAS RN: 440-17-5

Trifluoperazine Dihydrochloride

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Batchno.20260115 1ml In stock Inquiry
  • Product code: ICTT2849
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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440-17-5 / 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;dihydrochloride

Standard CAS: 440-17-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
440-17-5
Multi CAS
Yes
Molecular Formula
C21H26CL2F3N3S
Molecular Weight
480.400000
Exact Mass
479.117659
InChI
InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
InChIKey
BXDAOUXDMHXPDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
122.07
TPSA
9.72

LogP / Solubility

WLOGP
5.79
MLOGP
5.13
XLogP3
5.79
Consensus LogP
5.57
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.54

Drug-likeness / Medicinal Chemistry

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

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