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CAS 29774-74-1 PTEROSIDEB molecular structure lightbox
CAS RN: 29774-74-1

PTEROSIDEB

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Batchno.20260223 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29774-74-1
  • Purity/Analytical Methods: >99.0%
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29774-74-1 / (2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one

Standard CAS: 29774-74-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29774-74-1
Multi CAS
Yes
Molecular Formula
C20H28O7
Molecular Weight
380.400000
Exact Mass
380.183503
InChI
InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1
InChIKey
UQYNGSPDPASNLN-BLAIOOKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
96.54
TPSA
116.45

LogP / Solubility

WLOGP
0.04
MLOGP
0.05
XLogP3
0.9
Consensus LogP
0.33
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-5.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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