CAS RN: 475-80-9
Aristolochic acid B, Analytical reference
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11 package records9 with current stock3 grade groups
- Product code: LINA889700
475-80-9 / 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Basic Information
CAS
475-80-9
Multi CAS
No
Molecular Formula
C16H9NO6
Molecular Weight
311.240000
Exact Mass
311.042987
InChI
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
InChIKey
MEEXETVZNQYRSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.19
TPSA
98.9
LogP / Solubility
WLOGP
3.33
MLOGP
2.94
XLogP3
3.6
Consensus LogP
3.29
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
