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CAS 51481-10-8 DEOXYNIVALENOL molecular structure lightbox
CAS RN: 51481-10-8

DEOXYNIVALENOL

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  • Product code: starshine_CAS51481-10-8
  • Purity/Analytical Methods: >99.0%
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51481-10-8 / (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

Standard CAS: 51481-10-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51481-10-8
Multi CAS
Yes
Molecular Formula
C15H20O6
Molecular Weight
296.310000
Exact Mass
296.125988
InChI
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
InChIKey
LINOMUASTDIRTM-QGRHZQQGSA-N

Physical Properties

Melting Point
151-153 °C
Physical Description
Solid; [Merck Index]
Appearance
Fine needles from ethyl acetate + petroleum ether Crystals from methanol (aqueous)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
70.36
TPSA
99.52

LogP / Solubility

WLOGP
-0.84
MLOGP
-0.73
XLogP3
-0.7
Consensus LogP
-0.76
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5

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