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CAS 31750-48-8 N-DESMETHYLTAMOXIFEN, HYDROCHLORIDE molecular structure lightbox
CAS RN: 31750-48-8

N-DESMETHYLTAMOXIFEN, HYDROCHLORIDE

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6 package records0 with current stock2 grade groups
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Batchno.20250705 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS31750-48-8
  • Purity/Analytical Methods: >99.0%
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31750-48-8 / 2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N-methylethanamine

Standard CAS: 31750-48-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31750-48-8
Multi CAS
Yes
Molecular Formula
C25H27NO
Molecular Weight
357.500000
Exact Mass
357.209264
InChI
InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
InChIKey
NYDCDZSEEAUOHN-IZHYLOQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
114.95
TPSA
21.26

LogP / Solubility

WLOGP
5.65
MLOGP
4.99
XLogP3
6.7
Consensus LogP
5.78
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
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)
-0.89

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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