CAS RN: 1197194-61-8
Endoxifen (E-isomer hydrochloride)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 1mg / 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1197194-61-8
- Purity/Analytical Methods: >99.0%
1197194-61-8 / 4-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
Endoxifen (Z-isomer hydrochloride) | SCHEMBL29430195 | 4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol hydrochloride
Basic Information
CAS
1197194-61-8
Multi CAS
Yes
Molecular Formula
C25H28ClNO2
Molecular Weight
409.900000
Exact Mass
409.180857
SMILES
CC/C(=C(/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3.Cl
InChI
InChI=1S/C25H27NO2.ClH/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2;/h4-16,26-27H,3,17-18H2,1-2H3;1H/b25-24+;
InChIKey
RPFIMPDXTABYCN-QREUMGABSA-N
Synonyms
Endoxifen (Z-isomer hydrochloride)
SCHEMBL29430195
4-(1-(4-(2-(Methylamino)ethoxy)phenyl)-2-phenylbut-1-en-1-yl)phenol hydrochloride
F85447
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol,hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
123.87
TPSA
41.49
LogP / Solubility
WLOGP
5.78
MLOGP
5.11
XLogP3
5.78
Consensus LogP
5.56
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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