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CAS 182926-45-0 SETOSUSIN molecular structure lightbox
CAS RN: 182926-45-0

SETOSUSIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251231 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS182926-45-0
  • Purity/Analytical Methods: >99.0%
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182926-45-0 / SETOSUSIN

Standard CAS: 182926-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182926-45-0
Multi CAS
No
Molecular Formula
C29H38O8
Molecular Weight
514.600000
Exact Mass
514.256668
SMILES
CC1=CC[C@@H]2[C@@]([C@@]13C[C@@]4(C(=O)C(=C(O4)C)C)C(=O)O3)(CC[C@H]5[C@]2([C@@H](CC(=O)OC5(C)C)OC(=O)C)C)C
InChI
InChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3/t19-,20-,21-,26+,27-,28-,29-/m1/s1
InChIKey
SAYCZGIAVNNJNU-AKNVYCFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.72
Rotatable bonds
1
H-bond acceptors
8
Molar refractivity
131.78
TPSA
105.2

LogP / Solubility

WLOGP
4.35
MLOGP
3.87
XLogP3
3.8
Consensus LogP
4.01
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.77

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
10

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