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CAS 1273323-67-3 YLF-466D molecular structure lightbox
CAS RN: 1273323-67-3

YLF-466D

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250101 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1273323-67-3
  • Purity/Analytical Methods: >99.0%
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1273323-67-3 / 3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoic acid

Standard CAS: 1273323-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1273323-67-3
Multi CAS
No
Molecular Formula
C29H20ClNO3
Molecular Weight
465.900000
Exact Mass
465.113171
SMILES
C1=CC=C(C=C1)/C(=C\2/C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)C(=O)O)/C5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H20ClNO3/c30-23-15-13-21(14-16-23)26(20-8-2-1-3-9-20)27-24-11-4-5-12-25(24)31(28(27)32)18-19-7-6-10-22(17-19)29(33)34/h1-17H,18H2,(H,33,34)/b27-26+
InChIKey
BPBOVHROVFJFAH-CYYJNZCTSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.03
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
134.84
TPSA
57.61

LogP / Solubility

WLOGP
6.54
MLOGP
5.79
XLogP3
6.6
Consensus LogP
6.31
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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