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CAS 4429-63-4 TABERSONINE molecular structure lightbox
CAS RN: 4429-63-4

TABERSONINE

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6 package records6 with current stock1 grade group
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Batchno.20250104 100mg In stock Shanghai Inquiry
Batchno.20251224 10mg In stock Shanghai Inquiry
Batchno.20250525 1mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS4429-63-4
  • Purity/Analytical Methods: >99.0%
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4429-63-4 / methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

Standard CAS: 4429-63-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4429-63-4
Multi CAS
Yes
Molecular Formula
C21H24N2O2
Molecular Weight
336.400000
Exact Mass
336.183778
InChI
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1
InChIKey
FNGGIPWAZSFKCN-ACRUOGEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.24
TPSA
41.57

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

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

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
6

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