CAS RN: 6900-99-8
Norchelerythrine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS6900-99-8
- Purity/Analytical Methods: >99.0%
6900-99-8 / 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridine
Basic Information
CAS
6900-99-8
Multi CAS
Yes
Molecular Formula
C20H15NO4
Molecular Weight
333.300000
Exact Mass
333.100108
InChI
InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3
InChIKey
JGUNQXPMULKFNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
95.98
TPSA
49.81
LogP / Solubility
WLOGP
4.29
MLOGP
3.79
XLogP3
4.4
Consensus LogP
4.16
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.71
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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