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CAS 197654-04-9 Tigecycline Hydrochloride molecular structure lightbox
CAS RN: 197654-04-9

Tigecycline Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS197654-04-9
  • Purity/Analytical Methods: >99.0%
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197654-04-9 / (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;hydrochloride

Standard CAS: 197654-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197654-04-9
Multi CAS
No
Molecular Formula
C29H40ClN5O8
Molecular Weight
622.100000
Exact Mass
621.256541
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.Cl
InChI
InChI=1S/C29H39N5O8.ClH/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);1H/t12-,14-,21-,29-;/m0./s1
InChIKey
FHFADVHACRVXAT-KXLOKULZSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
7
Molar refractivity
162.2
TPSA
205.76

LogP / Solubility

WLOGP
0.78
MLOGP
0.74
XLogP3
0.78
Consensus LogP
0.77
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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)
-5.96

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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