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CAS 1310744-67-2 PFM39 molecular structure lightbox
CAS RN: 1310744-67-2

PFM39

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  • Product code: starshine_CAS1310744-67-2
  • Purity/Analytical Methods: >99.0%
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1310744-67-2 / (5Z)-5-[(4-aminophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

Standard CAS: 1310744-67-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1310744-67-2
Multi CAS
No
Molecular Formula
C10H9N3OS
Molecular Weight
219.270000
Exact Mass
219.046633
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)NC(=N)S2)N
InChI
InChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5-
InChIKey
QXOIZYPBCJHYLN-YVMONPNESA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.29
TPSA
78.97

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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