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CAS 21080-31-9 angoline molecular structure lightbox
CAS RN: 21080-31-9

angoline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250308 5mg / 25mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS21080-31-9
  • Purity/Analytical Methods: >99.0%
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21080-31-9 / 1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

Standard CAS: 21080-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21080-31-9
Multi CAS
No
Molecular Formula
C22H21NO5
Molecular Weight
379.400000
Exact Mass
379.141973
SMILES
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC
InChI
InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3
InChIKey
LVWAKZBZWYHYCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
106.76
TPSA
49.39

LogP / Solubility

WLOGP
4.35
MLOGP
3.85
XLogP3
4.2
Consensus LogP
4.13
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
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)
-1.95

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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