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CAS 147821-57-6 Niazinin molecular structure lightbox
CAS RN: 147821-57-6

Niazinin

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Batchno.20260404 5mg Out of stock Inquiry
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  • Product code: starshine_CAS147821-57-6
  • Purity/Analytical Methods: >99.0%
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147821-57-6 / O-methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate

Standard CAS: 147821-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147821-57-6
Multi CAS
No
Molecular Formula
C15H21NO6S
Molecular Weight
343.400000
Exact Mass
343.108959
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=S)OC)O)O)O
InChI
InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1
InChIKey
ZOIAMMQYAZSWRX-CNJBRALLSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
85.87
TPSA
100.41

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.06
XLogP3
0.4
Consensus LogP
0.08
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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