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CAS 127308-98-9 Zamifenacinfumarate molecular structure lightbox
CAS RN: 127308-98-9

Zamifenacinfumarate

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 100mg In stock Shanghai Inquiry
Batchno.20260501 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS127308-98-9
  • Purity/Analytical Methods: >99.0%
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127308-98-9 / (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine;(E)-but-2-enedioic acid

Standard CAS: 127308-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127308-98-9
Multi CAS
No
Molecular Formula
C31H33NO7
Molecular Weight
531.600000
Exact Mass
531.225702
SMILES
C1C[C@H](CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C27H29NO3.C4H4O4/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25;5-3(6)1-2-4(7)8/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-;/m1./s1
InChIKey
PMHKTAIGYOVZEZ-ZHWJIHCSSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
145.95
TPSA
105.53

LogP / Solubility

WLOGP
4.94
MLOGP
4.39
XLogP3
4.94
Consensus LogP
4.76
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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