CAS RN: 1098-97-1
Pyritinol
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250921 | 1ml | In stock | Inquiry |
- Product code: ICTP2250
- Purity/Analytical Methods: >96.0%(T)(HPLC)
1098-97-1 / 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
Pyrithioxin | PYRITINOL | Pyrithioxine
Basic Information
CAS
1098-97-1
Multi CAS
Yes
Molecular Formula
C16H20N2O4S2
Molecular Weight
368.500000
Exact Mass
368.086449
SMILES
CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C
InChI
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
InChIKey
SIXLXDIJGIWWFU-UHFFFAOYSA-N
Synonyms
Pyrithioxin
PYRITINOL
Pyrithioxine
Piritinol
Dipyridoxolyldisulfide
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
4
Molar refractivity
95.71
TPSA
106.7
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
1.2
Consensus LogP
2.02
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
