CAS RN: 4807-55-0
3-METHYLRHODANINE
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS4807-55-0
- Purity/Analytical Methods: >99.0%
4807-55-0 / 3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Basic Information
CAS
4807-55-0
Multi CAS
No
Molecular Formula
C4H5NOS2
Molecular Weight
147.200000
Exact Mass
146.981256
InChI
InChI=1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3
InChIKey
JKLZCQWVERBDEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
H-bond acceptors
3
Molar refractivity
37.83
TPSA
20.31
LogP / Solubility
WLOGP
0.48
MLOGP
0.41
XLogP3
0.9
Consensus LogP
0.6
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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