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CAS 1075240-43-5 OMadacycline (tosylate) molecular structure lightbox
CAS RN: 1075240-43-5

OMadacycline (tosylate)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251103 2mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: starshine_CAS1075240-43-5
  • Purity/Analytical Methods: >99.0%
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1075240-43-5 / (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-methylbenzenesulfonic acid

Omadacycline tosylate | Amadacyclin tosylate | Omadacycline tosilate

Standard CAS: 1075240-43-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1075240-43-5
Multi CAS
Yes
Molecular Formula
C36H48N4O10S
Molecular Weight
728.900000
Exact Mass
728.309115
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C
InChI
InChI=1S/C29H40N4O7.C7H8O3S/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;1-6-2-4-7(5-3-6)11(8,9)10/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);2-5H,1H3,(H,8,9,10)/t13-,16-,21-,29-;/m0./s1
InChIKey
CSLDSXNLUZXVTF-XGLFQKEBSA-N
Synonyms
Omadacycline tosylate Amadacyclin tosylate Omadacycline tosilate PTK 0796 tosylate UNII-5658Y89YCD

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
7
Molar refractivity
190.73
TPSA
231.03

LogP / Solubility

WLOGP
2.41
MLOGP
2.18
XLogP3
2.41
Consensus LogP
2.33
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
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
No
Log Kp (skin permeation)
-5.46

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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