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CAS 29133-52-6 1-Methoxyberberium molecular structure lightbox
CAS RN: 29133-52-6

1-Methoxyberberium

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260210 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS29133-52-6
  • Purity/Analytical Methods: >99.0%
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29133-52-6 / 3,16,17-trimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride

Standard CAS: 29133-52-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29133-52-6
Multi CAS
Yes
Molecular Formula
C21H20CLNO5
Molecular Weight
401.800000
Exact Mass
401.103000
InChI
InChI=1S/C21H20NO5.ClH/c1-23-16-5-4-12-8-15-18-13(6-7-22(15)10-14(12)19(16)24-2)9-17-20(21(18)25-3)27-11-26-17;/h4-5,8-10H,6-7,11H2,1-3H3;1H/q+1;/p-1
InChIKey
IBMPNZBFNHPRMY-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
99.06
TPSA
50.03

LogP / Solubility

WLOGP
0.11
MLOGP
0.12
XLogP3
0.11
Consensus LogP
0.11
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-5.09

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
3.5

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