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CAS 50335-03-0 CHAETOGLOBOSIN A molecular structure lightbox
CAS RN: 50335-03-0

CHAETOGLOBOSIN A

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Batchno.20250603 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS50335-03-0
  • Purity/Analytical Methods: >99.0%
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50335-03-0 / (1R,6R,9S,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione

Standard CAS: 50335-03-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50335-03-0
Multi CAS
Yes
Molecular Formula
C32H36N2O5
Molecular Weight
528.600000
Exact Mass
528.262422
InChI
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKey
OUMWCYMRLMEZJH-VOXRAUTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
147.63
TPSA
111.79

LogP / Solubility

WLOGP
3.83
MLOGP
3.41
XLogP3
3.7
Consensus LogP
3.65
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

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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