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CAS 220620-09-7 Tigecycline molecular structure lightbox
CAS RN: 220620-09-7

Tigecycline

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260425 1g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250309 250mg In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20251224 25g In stock Shandong Inquiry
Batchno.20260429 5g In stock Shanghai, Shandong Inquiry
  • Product code: ICTT3589
  • Purity/Analytical Methods: >98.0%(HPLC)
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220620-09-7 / (4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

Standard CAS: 220620-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220620-09-7
Multi CAS
No
Molecular Formula
C29H39N5O8
Molecular Weight
585.600000
Exact Mass
585.279863
SMILES
CC(C)(C)NCC(=O)NC1=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/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
InChIKey
SOVUOXKZCCAWOJ-HJYUBDRYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
154.96
TPSA
205.76

LogP / Solubility

WLOGP
0.36
MLOGP
0.36
XLogP3
1.1
Consensus LogP
0.61
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.04

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
6.5

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