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CAS 537049-40-4 Tubacin molecular structure lightbox
CAS RN: 537049-40-4

Tubacin

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260604 10mg In stock Shanghai Inquiry
Batchno.20250605 1mg In stock Shanghai Inquiry
Batchno.20251021 25mg In stock Shanghai Inquiry
Batchno.20260309 5mg In stock Shanghai Inquiry
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Batchno.20250309 1mg In stock Shandong Inquiry
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  • Product code: starshine_CAS537049-40-4
  • Purity/Analytical Methods: >99.0%
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537049-40-4 / N-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

Standard CAS: 537049-40-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
537049-40-4
Multi CAS
Yes
Molecular Formula
C41H43N3O7S
Molecular Weight
721.900000
Exact Mass
721.282172
InChI
InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
InChIKey
BHUZLJOUHMBZQY-YXQOSMAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
29
Fraction Csp3
0.29
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
4
Molar refractivity
199.22
TPSA
143.15

LogP / Solubility

WLOGP
8.62
MLOGP
7.65
XLogP3
6.3
Consensus LogP
7.52
Log S (ESOL)
-9.1
Class (ESOL)
Insoluble
Log S (Ali)
-11.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1

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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