CAS RN: 4849-90-5
ARISTOLOCHIC ACID C
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9 package records7 with current stock2 grade groups
- Product code: starshine_CAS4849-90-5
- Purity/Analytical Methods: >99.0%
4849-90-5 / 8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Basic Information
CAS
4849-90-5
Multi CAS
Yes
Molecular Formula
C16H9NO7
Molecular Weight
327.240000
Exact Mass
327.037902
InChI
InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)
InChIKey
NBFGYDJKTHENDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
82.86
TPSA
119.13
LogP / Solubility
WLOGP
3.03
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.56
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
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