CAS RN: 226988-04-1
4,5-Pyridazinediol,hexahydro-3-(hydroxymethyl)-,(3S,4S,5S)-(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260315 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS226988-04-1
- Purity/Analytical Methods: >99.0%
226988-04-1 / (3S,4S,5S)-3-(hydroxymethyl)diazinane-4,5-diol
Basic Information
CAS
226988-04-1
Multi CAS
No
Molecular Formula
C5H12N2O3
Molecular Weight
148.160000
Exact Mass
148.084792
SMILES
C1[C@@H]([C@H]([C@@H](NN1)CO)O)O
InChI
InChI=1S/C5H12N2O3/c8-2-3-5(10)4(9)1-6-7-3/h3-10H,1-2H2/t3-,4-,5-/m0/s1
InChIKey
PPPMSBCQTLJPKM-YUPRTTJUSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
5
Molar refractivity
34.03
TPSA
84.75
LogP / Solubility
WLOGP
-2.82
MLOGP
-2.49
XLogP3
-2
Consensus LogP
-2.44
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
1.26
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.6
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)
-5.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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