CAS RN: 5081-48-1
Ellipticine (hydrochloride)
Product Availability
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS5081-48-1
- Purity/Analytical Methods: >99.0%
5081-48-1 / 5,11-dimethyl-6H-pyrido[4,3-b]carbazole;hydrochloride
Basic Information
CAS
5081-48-1
Multi CAS
No
Molecular Formula
C17H15CLN2
Molecular Weight
282.800000
Exact Mass
282.092376
InChI
InChI=1S/C17H14N2.ClH/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17;/h3-9,19H,1-2H3;1H
InChIKey
VSBNVARERCGCEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.83
TPSA
28.68
LogP / Solubility
WLOGP
4.91
MLOGP
4.33
XLogP3
4.91
Consensus LogP
4.72
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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