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CAS 325686-49-5 ASCLEPOSIDE E molecular structure lightbox
CAS RN: 325686-49-5

ASCLEPOSIDE E

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Batchno.20260421 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS325686-49-5
  • Purity/Analytical Methods: >99.0%
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325686-49-5 / (E)-4-[(1S,3S,5R,8R)-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-one

Standard CAS: 325686-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
325686-49-5
Multi CAS
Yes
Molecular Formula
C19H30O8
Molecular Weight
386.400000
Exact Mass
386.194068
InChI
InChI=1S/C19H32O8/c1-10(21)4-5-13-18(2)6-11(7-19(13,3)25-9-18)26-17-16(24)15(23)14(22)12(8-20)27-17/h11-17,20,22-24H,4-9H2,1-3H3/t11-,12+,13+,14+,15-,16+,17+,18+,19+/m0/s1
InChIKey
FUGMJWOONJABQQ-QUQGRMMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.84
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
93.65
TPSA
125.68

LogP / Solubility

WLOGP
-0.48
MLOGP
-0.4
XLogP3
-0.7
Consensus LogP
-0.53
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately 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)
-5.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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