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CAS 55297-95-5 Tiamulin molecular structure lightbox
CAS RN: 55297-95-5

Tiamulin

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5 package records2 with current stock3 grade groups
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Batchno.20260207 1ml In stock Inquiry
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  • Product code: starshine_CAS55297-95-5
  • Purity/Analytical Methods: >99.0%
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55297-95-5 / [(2R,3S,4S,6R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate

Standard CAS: 55297-95-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55297-95-5
Multi CAS
Yes
Molecular Formula
C28H47NO4S
Molecular Weight
493.700000
Exact Mass
493.322580
InChI
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
InChIKey
UURAUHCOJAIIRQ-QGLSALSOSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
139.75
TPSA
66.84

LogP / Solubility

WLOGP
4.97
MLOGP
4.41
XLogP3
5.6
Consensus LogP
4.99
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

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
8.5

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