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CAS 177931-17-8 SAUCHINONE molecular structure lightbox
CAS RN: 177931-17-8

SAUCHINONE

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4 package records0 with current stock1 grade group
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Batchno.20250603 10mg Out of stock Inquiry
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  • Product code: starshine_CAS177931-17-8
  • Purity/Analytical Methods: >99.0%
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177931-17-8 / (1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one

Standard CAS: 177931-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177931-17-8
Multi CAS
No
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5
InChI
InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1
InChIKey
GMTJIWUFFXGFHH-WPAOEJHSSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.55
H-bond acceptors
6
Molar refractivity
88.72
TPSA
63.22

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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