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CAS 178273-87-5 Piboserod Hydrochloride molecular structure lightbox
CAS RN: 178273-87-5

Piboserod Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS178273-87-5
  • Purity/Analytical Methods: >99.0%
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178273-87-5 / N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide;hydrochloride

Standard CAS: 178273-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178273-87-5
Multi CAS
No
Molecular Formula
C22H32ClN3O2
Molecular Weight
406.000000
Exact Mass
405.218305
SMILES
CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=CC=CC=C42.Cl
InChI
InChI=1S/C22H31N3O2.ClH/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25;/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26);1H
InChIKey
UABVCZHWRUGYSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.7
TPSA
46.5

LogP / Solubility

WLOGP
4.09
MLOGP
3.62
XLogP3
4.09
Consensus LogP
3.93
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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