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CAS 16347-06-1 N-(2-Hydroxyethyl)picolinamide molecular structure lightbox
CAS RN: 16347-06-1

N-(2-Hydroxyethyl)picolinamide

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  • Product code: LINN900176
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16347-06-1 / N-(2-hydroxyethyl)pyridine-2-carboxamide

Standard CAS: 16347-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16347-06-1
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
C1=CC=NC(=C1)C(=O)NCCO
InChI
InChI=1S/C8H10N2O2/c11-6-5-10-8(12)7-3-1-2-4-9-7/h1-4,11H,5-6H2,(H,10,12)
InChIKey
SIUMVFGIULAFNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.66
TPSA
62.22

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.18
XLogP3
-0.8
Consensus LogP
-0.39
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very 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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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