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CAS 79185-75-4 7-Hydroxyaristolochic acid A molecular structure lightbox
CAS RN: 79185-75-4

7-Hydroxyaristolochic acid A

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  • Product code: starshine_CAS79185-75-4
  • Purity/Analytical Methods: >99.0%
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79185-75-4 / 9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

Standard CAS: 79185-75-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79185-75-4
Multi CAS
Yes
Molecular Formula
C17H11NO8
Molecular Weight
357.300000
Exact Mass
357.048466
InChI
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChIKey
UCLGCTLOEZZSLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
89.41
TPSA
128.36

LogP / Solubility

WLOGP
3.04
MLOGP
2.7
XLogP3
3.2
Consensus LogP
2.98
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
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
Yes
Log Kp (skin permeation)
-2.74

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

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