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CAS 1470302-79-4 ZYZ-488 molecular structure lightbox
CAS RN: 1470302-79-4

ZYZ-488

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1470302-79-4
  • Purity/Analytical Methods: >99.0%
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1470302-79-4 / (2S,3S,4S,5R,6S)-6-[4-[4-(diaminomethylideneamino)butoxycarbonyl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 1470302-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1470302-79-4
Multi CAS
No
Molecular Formula
C20H29N3O11
Molecular Weight
487.500000
Exact Mass
487.180209
SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)C(=O)OCCCCN=C(N)N
InChI
InChI=1S/C20H29N3O11/c1-30-10-7-9(18(29)32-6-4-3-5-23-20(21)22)8-11(31-2)15(10)33-19-14(26)12(24)13(25)16(34-19)17(27)28/h7-8,12-14,16,19,24-26H,3-6H2,1-2H3,(H,27,28)(H4,21,22,23)/t12-,13-,14+,16-,19+/m0/s1
InChIKey
PVTAIJDQJJZCJP-WXZWTWHISA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
6
Molar refractivity
114.68
TPSA
225.61

LogP / Solubility

WLOGP
-1.81
MLOGP
-1.56
XLogP3
-1
Consensus LogP
-1.46
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-6.98

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

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