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CAS 299-35-4 THIOTHIAMINE molecular structure lightbox
CAS RN: 299-35-4

THIOTHIAMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260513 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS299-35-4
  • Purity/Analytical Methods: >99.0%
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299-35-4 / 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione

Standard CAS: 299-35-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
299-35-4
Multi CAS
Yes
Molecular Formula
C12H16N4OS2
Molecular Weight
296.400000
Exact Mass
296.076553
InChI
InChI=1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
InChIKey
SQOCQQPFEFRKBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
78.95
TPSA
76.96

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
0.8
Consensus LogP
1.43
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

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

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