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CAS 22864-92-2 6-Acetonyldihydrochelerythrine molecular structure lightbox
CAS RN: 22864-92-2

6-Acetonyldihydrochelerythrine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS22864-92-2
  • Purity/Analytical Methods: >99.0%
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22864-92-2 / 1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]propan-2-one

Standard CAS: 22864-92-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22864-92-2
Multi CAS
No
Molecular Formula
C24H23NO5
Molecular Weight
405.400000
Exact Mass
405.157623
SMILES
CC(=O)C[C@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
InChI
InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1
InChIKey
VGTQLFWIJIABSU-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
115.05
TPSA
57.23

LogP / Solubility

WLOGP
4.72
MLOGP
4.18
XLogP3
3.9
Consensus LogP
4.27
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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