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CAS 3930-19-6 Streptonigrin molecular structure lightbox
CAS RN: 3930-19-6

Streptonigrin

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Batchno.20250727 1mg Out of stock Inquiry
  • Product code: starshine_CAS3930-19-6
  • Purity/Analytical Methods: >99.0%
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3930-19-6 / 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid

Standard CAS: 3930-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3930-19-6
Multi CAS
No
Molecular Formula
C25H22N4O8
Molecular Weight
506.500000
Exact Mass
506.143764
InChI
InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
InChIKey
PVYJZLYGTZKPJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
4
Molar refractivity
130.66
TPSA
197.18

LogP / Solubility

WLOGP
2.32
MLOGP
2.08
XLogP3
1.8
Consensus LogP
2.07
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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