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CAS 2183239-01-0 Varenicline-d4 molecular structure lightbox
CAS RN: 2183239-01-0

Varenicline-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2183239-01-0
  • Purity/Analytical Methods: >99.0%
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2183239-01-0 / 13,13,15,15-tetradeuterio-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene

Standard CAS: 2183239-01-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2183239-01-0
Multi CAS
No
Molecular Formula
C13H13N3
Molecular Weight
215.290000
Exact Mass
215.136054
SMILES
[2H]C1(C2CC(C3=CC4=NC=CN=C4C=C23)C(N1)([2H])[2H])[2H]
InChI
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/i6D2,7D2
InChIKey
JQSHBVHOMNKWFT-KXGHAPEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.38
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.51
TPSA
37.81

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
0.8
Consensus LogP
1.4
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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