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CAS 90852-99-6 ptelatoside A molecular structure lightbox
CAS RN: 90852-99-6

ptelatoside A

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Batchno.20251222 1mg Out of stock Inquiry
  • Product code: starshine_CAS90852-99-6
  • Purity/Analytical Methods: >99.0%
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90852-99-6 / (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 90852-99-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90852-99-6
Multi CAS
Yes
Molecular Formula
C20H28O10
Molecular Weight
428.400000
Exact Mass
428.168247
InChI
InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1
InChIKey
DIBOBJSTTKLQQV-QLDOSHOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
102.15
TPSA
158.3

LogP / Solubility

WLOGP
-1.64
MLOGP
-1.42
XLogP3
-0.2
Consensus LogP
-1.09
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
Soluble

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
No
Log Kp (skin permeation)
-6.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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