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CAS 173220-07-0 Broussonetine A molecular structure lightbox
CAS RN: 173220-07-0

Broussonetine A

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 1mg / 5mg Out of stock 5-7 business days Inquiry
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Batchno.20260520 1mg Out of stock Inquiry
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  • Product code: starshine_CAS173220-07-0
  • Purity/Analytical Methods: >99.0%
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173220-07-0 / 1-hydroxy-13-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-4-one

Standard CAS: 173220-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173220-07-0
Multi CAS
No
Molecular Formula
C24H45NO10
Molecular Weight
507.600000
Exact Mass
507.304347
SMILES
C(CCCCC1[C@H]([C@H]([C@H](N1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCCCC(=O)CCCO
InChI
InChI=1S/C24H45NO10/c26-12-8-10-15(29)9-6-4-2-1-3-5-7-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16?,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1
InChIKey
LYIJINGICVFWEP-OWASOCSESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.96
Rotatable bonds
17
H-bond acceptors
11
H-bond donors
8
Molar refractivity
125.32
TPSA
189.17

LogP / Solubility

WLOGP
-1.28
MLOGP
-1.09
XLogP3
-0.2
Consensus LogP
-0.86
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly 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)
-6.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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