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CAS 19716-60-0 Oxyepiberberine molecular structure lightbox
CAS RN: 19716-60-0

Oxyepiberberine

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Batchno.20260331 10mg Out of stock Inquiry
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  • Product code: starshine_CAS19716-60-0
  • Purity/Analytical Methods: >99.0%
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19716-60-0 / 16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-one

Standard CAS: 19716-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19716-60-0
Multi CAS
No
Molecular Formula
C20H17NO5
Molecular Weight
351.400000
Exact Mass
351.110673
SMILES
COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC
InChI
InChI=1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChIKey
PJTYPIGQKDTERS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
96.58
TPSA
58.92

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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