CAS RN: 39736-28-2
4-AMINO-2-METHYLTHIOTHIAZOLE-5-CARBONITRILE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS39736-28-2
- Purity/Analytical Methods: >99.0%
39736-28-2 / 4-amino-2-methylsulfanyl-1,3-thiazole-5-carbonitrile
Basic Information
CAS
39736-28-2
Multi CAS
No
Molecular Formula
C5H5N3S2
Molecular Weight
171.200000
Exact Mass
170.992490
InChI
InChI=1S/C5H5N3S2/c1-9-5-8-4(7)3(2-6)10-5/h7H2,1H3
InChIKey
USUFPYSYQQCDED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
43.02
TPSA
62.7
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
2.1
Consensus LogP
1.53
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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