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CAS 889665-86-5 Epiberberine (chloride) molecular structure lightbox
CAS RN: 889665-86-5

Epiberberine (chloride)

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251023 10mg Out of stock Inquiry
Batchno.20260510 5mg Out of stock Inquiry
  • Product code: starshine_CAS889665-86-5
  • Purity/Analytical Methods: >99.0%
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889665-86-5 / 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene chloride

Standard CAS: 889665-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889665-86-5
Multi CAS
No
Molecular Formula
C20H18CLNO4
Molecular Weight
371.800000
Exact Mass
371.092436
InChI
InChI=1S/C20H18NO4.ClH/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1
InChIKey
DGRBIBRPLDAHJH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
92.51
TPSA
40.8

LogP / Solubility

WLOGP
0.1
MLOGP
0.11
XLogP3
0.1
Consensus LogP
0.1
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-4.92

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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