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CAS 122380-18-1 THAXTOMINE A molecular structure lightbox
CAS RN: 122380-18-1

THAXTOMINE A

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250324 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS122380-18-1
  • Purity/Analytical Methods: >99.0%
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122380-18-1 / (3R,6S)-3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione

Standard CAS: 122380-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122380-18-1
Multi CAS
No
Molecular Formula
C22H22N4O6
Molecular Weight
438.400000
Exact Mass
438.153934
SMILES
CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1
InChIKey
QRDNJYNIEGRRKV-PGRDOPGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
114.75
TPSA
140.01

LogP / Solubility

WLOGP
1.55
MLOGP
1.4
XLogP3
1.9
Consensus LogP
1.62
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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