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CAS 3922-74-5 DIPHENHYDRAMINE N-OXIDE molecular structure lightbox
CAS RN: 3922-74-5

DIPHENHYDRAMINE N-OXIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250210 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3922-74-5
  • Purity/Analytical Methods: >99.0%
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3922-74-5 / 2-benzhydryloxy-N,N-dimethylethanamine oxide

Standard CAS: 3922-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3922-74-5
Multi CAS
No
Molecular Formula
C17H21NO2
Molecular Weight
271.350000
Exact Mass
271.157229
InChI
InChI=1S/C17H21NO2/c1-18(2,19)13-14-20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKey
OEQNVWKWQPTBSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
81.02
TPSA
32.29

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
2.7
Consensus LogP
3.01
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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