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CAS 1384864-80-5 NCGC00249987 molecular structure lightbox
CAS RN: 1384864-80-5

NCGC00249987

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Batchno.20260210 5mg / 25mg / 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1384864-80-5
  • Purity/Analytical Methods: >99.0%
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1384864-80-5 / 3-fluoro-N-[(E)-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

Standard CAS: 1384864-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1384864-80-5
Multi CAS
No
Molecular Formula
C16H11FN4O2S
Molecular Weight
342.300000
Exact Mass
342.058675
SMILES
C1=CC(=CC(=C1)F)C(=O)N/N=C/C2=CC=C(O2)SC3=NC=CC=N3
InChI
InChI=1S/C16H11FN4O2S/c17-12-4-1-3-11(9-12)15(22)21-20-10-13-5-6-14(23-13)24-16-18-7-2-8-19-16/h1-10H,(H,21,22)/b20-10+
InChIKey
DRXIKWHRYGIZNG-KEBDBYFISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.32
TPSA
80.38

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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