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CAS 2022-29-9 Spiroperidol Hydrochloride molecular structure lightbox
CAS RN: 2022-29-9

Spiroperidol Hydrochloride

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250705 10mg In stock Inquiry
Batchno.20250925 50mg In stock Inquiry
  • Product code: starshine_CAS2022-29-9
  • Purity/Analytical Methods: >99.0%
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2022-29-9 / 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride

Standard CAS: 2022-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2022-29-9
Multi CAS
No
Molecular Formula
C23H27ClFN3O2
Molecular Weight
431.900000
Exact Mass
431.177583
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F.Cl
InChI
InChI=1S/C23H26FN3O2.ClH/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20;/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29);1H
InChIKey
QUIKMLCZZMOBLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.55
TPSA
52.65

LogP / Solubility

WLOGP
3.64
MLOGP
3.23
XLogP3
3.64
Consensus LogP
3.5
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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