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CAS 3964-81-6 Azatadine molecular structure lightbox
CAS RN: 3964-81-6

Azatadine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250121 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3964-81-6
  • Purity/Analytical Methods: >99.0%
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3964-81-6 / 2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

Standard CAS: 3964-81-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3964-81-6
Multi CAS
Yes
Molecular Formula
C20H22N2
Molecular Weight
290.400000
Exact Mass
290.178299
InChI
InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
InChIKey
SEBMTIQKRHYNIT-UHFFFAOYSA-N

Physical Properties

Melting Point
152-154
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.35
H-bond acceptors
2
Molar refractivity
90.84
TPSA
16.13

LogP / Solubility

WLOGP
3.71
MLOGP
3.27
XLogP3
3.6
Consensus LogP
3.53
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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