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CAS 7451-89-0 9-ETHOXYCHELERYTHRINE molecular structure lightbox
CAS RN: 7451-89-0

9-ETHOXYCHELERYTHRINE

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Batchno.20251204 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS7451-89-0
  • Purity/Analytical Methods: >99.0%
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7451-89-0 / 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

Standard CAS: 7451-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7451-89-0
Multi CAS
No
Molecular Formula
C23H22NO5+
Molecular Weight
392.400000
Exact Mass
392.149798
SMILES
CCOC1=C(C(=C2C=[N+](C3=C(C2=C1)C=CC4=CC5=C(C=C43)OCO5)C)OC)OC
InChI
InChI=1S/C23H22NO5/c1-5-27-20-10-16-14-7-6-13-8-18-19(29-12-28-18)9-15(13)21(14)24(2)11-17(16)22(25-3)23(20)26-4/h6-11H,5,12H2,1-4H3/q+1
InChIKey
OCHVEIWLDXUQEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
110.53
TPSA
50.03

LogP / Solubility

WLOGP
4.12
MLOGP
3.64
XLogP3
4.9
Consensus LogP
4.22
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

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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