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CAS 1229652-22-5 HA-155 molecular structure lightbox
CAS RN: 1229652-22-5

HA-155

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 25mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1229652-22-5
  • Purity/Analytical Methods: >99.0%
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1229652-22-5 / [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid

Standard CAS: 1229652-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229652-22-5
Multi CAS
No
Molecular Formula
C24H19BFNO5S
Molecular Weight
463.300000
Exact Mass
463.106102
SMILES
B(C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
InChI
InChI=1S/C24H19BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChIKey
BRWUZCBSWABPMR-XKZIYDEJSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
124.96
TPSA
87.07

LogP / Solubility

WLOGP
3.32
MLOGP
2.95
XLogP3
3.32
Consensus LogP
3.2
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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