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CAS 101342-45-4 4-EPICHLORTETRACYCLINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 101342-45-4

4-EPICHLORTETRACYCLINE HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260523 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS101342-45-4
  • Purity/Analytical Methods: >99.0%
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101342-45-4 / (4R,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

4-Epichlortetracycline | 4-epi-Chlortetracycline | Chlortetracycline EP Impurity A

Standard CAS: 101342-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101342-45-4
Multi CAS
Yes
Molecular Formula
C22H24Cl2N2O8
Molecular Weight
515.300000
Exact Mass
514.090971
SMILES
C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.Cl
InChI
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15+,21-,22-;/m0./s1
InChIKey
QYAPHLRPFNSDNH-QNUQNERCSA-N
Synonyms
4-Epichlortetracycline 4-epi-Chlortetracycline Chlortetracycline EP Impurity A Epichlortetracycline 35ZT5OEQ74

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
6
Molar refractivity
122.37
TPSA
181.62

LogP / Solubility

WLOGP
0.7
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.69
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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)
-5.36

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
5.5

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