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CAS 430433-40-2 Berberine Impurity 1 molecular structure lightbox
CAS RN: 430433-40-2

Berberine Impurity 1

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250309 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS430433-40-2
  • Purity/Analytical Methods: >99.0%
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430433-40-2 / 2-(1,3-benzodioxol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;hydrochloride

Standard CAS: 430433-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
430433-40-2
Multi CAS
No
Molecular Formula
C18H22CLNO4
Molecular Weight
351.800000
Exact Mass
351.123736
InChI
InChI=1S/C18H21NO4.ClH/c1-20-16-5-3-4-14(18(16)21-2)11-19-9-8-13-6-7-15-17(10-13)23-12-22-15;/h3-7,10,19H,8-9,11-12H2,1-2H3;1H
InChIKey
RBCWKMQHZNSVID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.77
TPSA
48.95

LogP / Solubility

WLOGP
3.19
MLOGP
2.82
XLogP3
3.19
Consensus LogP
3.07
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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