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CAS 10049-83-9 Pyrithioxin Dihydrochloride molecular structure lightbox
CAS RN: 10049-83-9

Pyrithioxin Dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 500mg / 1g Out of stock 30 business days Inquiry
  • Product code: LINP824543
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10049-83-9 / 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride

Pyrithioxine hydrochloride | Pyriditol | Enerbol

Standard CAS: 10049-83-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10049-83-9
Multi CAS
Yes
Molecular Formula
C16H21ClN2O4S2
Molecular Weight
404.900000
Exact Mass
404.063127
SMILES
CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C.Cl
InChI
InChI=1S/C16H20N2O4S2.ClH/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;1H
InChIKey
LZNSOAFXPYSLRQ-UHFFFAOYSA-N
Synonyms
Pyrithioxine hydrochloride Pyriditol Enerbol Life Bonifen

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
4
Molar refractivity
102.96
TPSA
106.7

LogP / Solubility

WLOGP
2.99
MLOGP
2.66
XLogP3
2.99
Consensus LogP
2.88
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

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

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