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CAS 99173-00-9 1,6,8-Trideoxyshanzhigenin molecular structure lightbox
CAS RN: 99173-00-9

1,6,8-Trideoxyshanzhigenin

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  • Product code: starshine_CAS99173-00-9
  • Purity/Analytical Methods: >99.0%
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99173-00-9 / 7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Standard CAS: 99173-00-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99173-00-9
Multi CAS
Yes
Molecular Formula
C10H14O3
Molecular Weight
182.220000
Exact Mass
182.094294
InChI
InChI=1S/C10H14O3/c1-6-2-3-7-8(6)4-13-5-9(7)10(11)12/h5-8H,2-4H2,1H3,(H,11,12)
InChIKey
IACOJCUIVGRIKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.05
TPSA
46.53

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.7
Consensus LogP
1.6
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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