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CAS 196928-50-4 XAP044 molecular structure lightbox
CAS RN: 196928-50-4

XAP044

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS196928-50-4
  • Purity/Analytical Methods: >99.0%
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196928-50-4 / 7-hydroxy-3-(4-iodophenoxy)chromen-4-one

Standard CAS: 196928-50-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
196928-50-4
Multi CAS
No
Molecular Formula
C15H9IO4
Molecular Weight
380.130000
Exact Mass
379.954560
SMILES
C1=CC(=CC=C1OC2=COC3=C(C2=O)C=CC(=C3)O)I
InChI
InChI=1S/C15H9IO4/c16-9-1-4-11(5-2-9)20-14-8-19-13-7-10(17)3-6-12(13)15(14)18/h1-8,17H
InChIKey
XXZKJJYWINSUMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.38
TPSA
59.67

LogP / Solubility

WLOGP
3.9
MLOGP
3.45
XLogP3
3.6
Consensus LogP
3.65
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

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
1.5

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