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CAS 31034-86-3 Nsc163338 molecular structure lightbox
CAS RN: 31034-86-3

Nsc163338

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS31034-86-3
  • Purity/Analytical Methods: >99.0%
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31034-86-3 / 1-methylpyridin-1-ium-3-ol bromide

Standard CAS: 31034-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31034-86-3
Multi CAS
No
Molecular Formula
BC6H8ORn
Molecular Weight
190.040000
Exact Mass
188.978930
InChI
InChI=1S/C6H7NO.BrH/c1-7-4-2-3-6(8)5-7;/h2-5H,1H3;1H
InChIKey
KWNRNYCXMUTXOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.28
TPSA
24.11

LogP / Solubility

WLOGP
-2.78
MLOGP
-2.45
XLogP3
-2.78
Consensus LogP
-2.67
Log S (ESOL)
0.24
Class (ESOL)
Highly soluble
Log S (Ali)
0.89
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.41
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)
-5.85

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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