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CAS 208993-54-8 Fiduxosin molecular structure lightbox
CAS RN: 208993-54-8

Fiduxosin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250208 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS208993-54-8
  • Purity/Analytical Methods: >99.0%
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208993-54-8 / 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

Standard CAS: 208993-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208993-54-8
Multi CAS
No
Molecular Formula
C30H29N5O4S
Molecular Weight
555.600000
Exact Mass
555.194026
SMILES
COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O
InChI
InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)/t19-,20-/m1/s1
InChIKey
WDTAYDBPNYFWDR-WOJBJXKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
25
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
155.63
TPSA
102.34

LogP / Solubility

WLOGP
4.26
MLOGP
3.79
XLogP3
4.2
Consensus LogP
4.08
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09

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
7

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