CAS RN: 31282-04-9

Hygromycin B

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4 package records2 with current stock4 grade groups
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  • Product code: ICTH1509
  • Purity/Analytical Methods: >80.0%(HPLC)
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31282-04-9 / 4-[3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

Standard CAS: 31282-04-9 Multi CAS: Yes

Basic Information

CAS
31282-04-9
Multi CAS
Yes
Molecular Formula
C20H37N3O13
Molecular Weight
527.500000
Exact Mass
527.232638
InChI
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3
InChIKey
GRRNUXAQVGOGFE-UHFFFAOYSA-N

Physical Properties

Melting Point
160 - 180 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
11
Molar refractivity
114.51
TPSA
272.06

LogP / Solubility

WLOGP
-7.27
MLOGP
-6.36
XLogP3
-6.6
Consensus LogP
-6.74
Log S (ESOL)
1.87
Class (ESOL)
Highly soluble
Log S (Ali)
1.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.23
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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