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CAS 116057-75-1 IDOXIFENE molecular structure lightbox
CAS RN: 116057-75-1

IDOXIFENE

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250415 100mg In stock Shanghai Inquiry
Batchno.20260410 10mg In stock Shanghai Inquiry
Batchno.20250727 25mg In stock Shanghai Inquiry
Batchno.20250417 50mg In stock Shanghai Inquiry
Batchno.20260120 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS116057-75-1
  • Purity/Analytical Methods: >99.0%
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116057-75-1 / 1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]pyrrolidine

SCHEMBL19217 | Pyrrolidine, 1-[2-[4-[(1E)-1-(4-iodophenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]- | DB-041301

Standard CAS: 116057-75-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116057-75-1
Multi CAS
Yes
Molecular Formula
C28H30INO
Molecular Weight
523.400000
Exact Mass
523.137210
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/C4=CC=CC=C4
InChI
InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3/b28-27-
InChIKey
JJKOTMDDZAJTGQ-DQSJHHFOSA-N
Synonyms
SCHEMBL19217 Pyrrolidine, 1-[2-[4-[(1E)-1-(4-iodophenyl)-2-phenyl-1-buten-1-yl]phenoxy]ethyl]- DB-041301

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
139.42
TPSA
12.47

LogP / Solubility

WLOGP
7.13
MLOGP
6.32
XLogP3
8.3
Consensus LogP
7.25
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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