CAS RN: 143435-52-3
N N’ N -TRIHYDROXYISOCYANURIC ACID
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS143435-52-3
- Purity/Analytical Methods: >99.0%
143435-52-3 / 1,3,5-trihydroxy-1,3,5-triazinane-2,4,6-trione
Basic Information
CAS
143435-52-3
Multi CAS
No
Molecular Formula
C3H3N3O6
Molecular Weight
177.070000
Exact Mass
177.002185
SMILES
C1(=O)N(C(=O)N(C(=O)N1O)O)O
InChI
InChI=1S/C3H3N3O6/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H
InChIKey
NBIJDQIBCRZHFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
30.78
TPSA
126.69
LogP / Solubility
WLOGP
-3.12
MLOGP
-2.75
XLogP3
-2.1
Consensus LogP
-2.66
Log S (ESOL)
0.66
Class (ESOL)
Highly soluble
Log S (Ali)
1.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.78
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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