[email protected]
CAS 23313-80-6 4-EPITETRACYCLINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 23313-80-6

4-EPITETRACYCLINE HYDROCHLORIDE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260130 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS23313-80-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

23313-80-6 / (6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride

Standard CAS: 23313-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23313-80-6
Multi CAS
No
Molecular Formula
C22H25ClN2O8
Molecular Weight
480.900000
Exact Mass
480.129944
SMILES
C[C@@]1(C2CC3C(C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl
InChI
InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15+,21+,22-;/m0./s1
InChIKey
YCIHPQHVWDULOY-DXDJYCPMSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
6
Molar refractivity
117.36
TPSA
181.62

LogP / Solubility

WLOGP
0.05
MLOGP
0.08
XLogP3
0.05
Consensus LogP
0.06
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-5.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us