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CAS 947153-64-2 PALMATINE CHLORIDE, Analytical reference molecular structure lightbox
CAS RN: 947153-64-2

PALMATINE CHLORIDE, Analytical reference

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260301 20mg Out of stock 5-7 business days Inquiry
  • Product code: LINP889830
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947153-64-2 / 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

Standard CAS: 947153-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
947153-64-2
Multi CAS
No
Molecular Formula
C21H22CLNO4
Molecular Weight
387.900000
Exact Mass
387.123736
InChI
InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKey
RLQYRXCUPVKSAW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
99.49
TPSA
40.8

LogP / Solubility

WLOGP
0.39
MLOGP
0.36
XLogP3
0.39
Consensus LogP
0.38
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.81

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
3

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