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CAS 199739-10-1 Paliperidone Palmitate molecular structure lightbox
CAS RN: 199739-10-1

Paliperidone Palmitate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250925 5mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS199739-10-1
  • Purity/Analytical Methods: >99.0%
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199739-10-1 / [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate

Standard CAS: 199739-10-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199739-10-1
Multi CAS
No
Molecular Formula
C39H57FN4O4
Molecular Weight
664.900000
Exact Mass
664.436384
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
InChI
InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
InChIKey
VOMKSBFLAZZBOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
15
Fraction Csp3
0.69
Rotatable bonds
19
H-bond acceptors
8
Molar refractivity
187.7
TPSA
90.46

LogP / Solubility

WLOGP
9.11
MLOGP
8.08
XLogP3
10.1
Consensus LogP
9.1
Log S (ESOL)
-8.68
Class (ESOL)
Insoluble
Log S (Ali)
-11.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.31

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
5.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H361 (21.7%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (21.7%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501

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