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CAS 170359-61-2 6,7,8,9-Dehydro Paliperidone Hydrochloride molecular structure lightbox
CAS RN: 170359-61-2

6,7,8,9-Dehydro Paliperidone Hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250112 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS170359-61-2
  • Purity/Analytical Methods: >99.0%
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170359-61-2 / 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one;dihydrochloride

Standard CAS: 170359-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170359-61-2
Multi CAS
No
Molecular Formula
C23H25Cl2FN4O3
Molecular Weight
495.400000
Exact Mass
494.128774
SMILES
CC1=C(C(=O)N2C=CC=C(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.Cl.Cl
InChI
InChI=1S/C23H23FN4O3.2ClH/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21;;/h2-5,9,13,15,29H,6-8,10-12H2,1H3;2*1H
InChIKey
KJYLAYFYBZRXMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
19
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
128.45
TPSA
83.87

LogP / Solubility

WLOGP
4.25
MLOGP
3.78
XLogP3
4.25
Consensus LogP
4.09
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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