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CAS 66176-93-0 CIMICIFUGOSIDE molecular structure lightbox
CAS RN: 66176-93-0

CIMICIFUGOSIDE

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  • Product code: starshine_CAS66176-93-0
  • Purity/Analytical Methods: >99.0%
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66176-93-0 / [(3'S,4'R,5'R,6'R,10'S,12'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate

Standard CAS: 66176-93-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
66176-93-0
Multi CAS
Yes
Molecular Formula
C37H54O11
Molecular Weight
674.800000
Exact Mass
674.366613
InChI
InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1
InChIKey
XUJMHSCMPCZWOV-UJAIUVFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
4
Molar refractivity
167.57
TPSA
156.67

LogP / Solubility

WLOGP
2.95
MLOGP
2.65
XLogP3
2.6
Consensus LogP
2.73
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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