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CAS 729612-64-0 Abamine molecular structure lightbox
CAS RN: 729612-64-0

Abamine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS729612-64-0
  • Purity/Analytical Methods: >99.0%
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729612-64-0 / methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-[(4-fluorophenyl)methyl]amino]acetate

Standard CAS: 729612-64-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
729612-64-0
Multi CAS
Yes
Molecular Formula
C21FH24NO4
Molecular Weight
373.400000
Exact Mass
373.168936
InChI
InChI=1S/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3/b5-4+
InChIKey
MLDWSQWMXACHHN-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
102.27
TPSA
48

LogP / Solubility

WLOGP
3.53
MLOGP
3.13
XLogP3
3.9
Consensus LogP
3.52
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

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

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