CAS RN: 97642-74-5

Clomifenoxide

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  • Product code: starshine_CAS97642-74-5
  • Purity/Analytical Methods: >99.0%
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97642-74-5 / 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine oxide

Standard CAS: 97642-74-5 Multi CAS: Yes

Basic Information

CAS
97642-74-5
Multi CAS
Yes
Molecular Formula
C26H28CLNO2
Molecular Weight
422.000000
Exact Mass
421.180857
InChI
InChI=1S/C26H28ClNO2/c1-3-28(29,4-2)19-20-30-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-
InChIKey
PGHWCZITRQNIPM-QPLCGJKRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
126.17
TPSA
32.29

LogP / Solubility

WLOGP
6.58
MLOGP
5.81
XLogP3
6.7
Consensus LogP
6.36
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.94
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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