CAS RN: 320386-54-7

3-Mercaptopicolinic Acid, Hydrochloride

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7 package records6 with current stock2 grade groups
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  • Product code: starshine_CAS320386-54-7
  • Purity/Analytical Methods: >99.0%
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320386-54-7 / 3-sulfanylpyridine-2-carboxylic acid;hydrochloride

Standard CAS: 320386-54-7 Multi CAS: Yes

Basic Information

CAS
320386-54-7
Multi CAS
Yes
Molecular Formula
C6H6CLNO2S
Molecular Weight
191.640000
Exact Mass
190.980777
InChI
InChI=1S/C6H5NO2S.ClH/c8-6(9)5-4(10)2-1-3-7-5;/h1-3,10H,(H,8,9);1H
InChIKey
DYGYEUUVNLEHJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.7
TPSA
50.19

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

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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