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CAS 87625-62-5 ptaquiloside molecular structure lightbox
CAS RN: 87625-62-5

ptaquiloside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250128 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS87625-62-5
  • Purity/Analytical Methods: >99.0%
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87625-62-5 / 7-hydroxy-2,5,7-trimethyl-3a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one

Standard CAS: 87625-62-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87625-62-5
Multi CAS
Yes
Molecular Formula
C20H30O8
Molecular Weight
398.400000
Exact Mass
398.194068
InChI
InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1
InChIKey
GPHSJPVUEZFIDE-YVPLJZHISA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
5
Molar refractivity
95.91
TPSA
136.68

LogP / Solubility

WLOGP
-0.74
MLOGP
-0.63
XLogP3
-1.3
Consensus LogP
-0.89
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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