![CAS 147821-49-6 [[2-ethyl-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy- phenyl]methylamino]methanethioic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/147821-49-6.gif)
CAS RN: 147821-49-6
[[2-ethyl-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy- phenyl]methylamino]methanethioic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS147821-49-6
- Purity/Analytical Methods: >99.0%
147821-49-6 / O-ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate
Basic Information
CAS
147821-49-6
Multi CAS
No
Molecular Formula
C16H23NO6S
Molecular Weight
357.400000
Exact Mass
357.124609
SMILES
CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
InChI
InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)/t9-,12-,13+,14+,15-/m0/s1
InChIKey
JOSHUAQJVMGTGS-NBUQLFNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
90.49
TPSA
100.41
LogP / Solubility
WLOGP
0.3
MLOGP
0.29
XLogP3
0.7
Consensus LogP
0.43
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-4.68
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
5
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