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CAS 117707-51-4 ENS-163 (phosphate) molecular structure lightbox
CAS RN: 117707-51-4

ENS-163 (phosphate)

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Batchno.20250123 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS117707-51-4
  • Purity/Analytical Methods: >99.0%
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117707-51-4 / (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid

Thiopilocarpine phosphate | HZ0DY0JLD8 | SDZ-ENS-163

Standard CAS: 117707-51-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117707-51-4
Multi CAS
Yes
Molecular Formula
C11H19N2O5PS
Molecular Weight
322.320000
Exact Mass
322.075230
SMILES
CC[C@H]1[C@H](CSC1=O)CC2=CN=CN2C.OP(=O)(O)O
InChI
InChI=1S/C11H16N2OS.H3O4P/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;1-5(2,3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H3,1,2,3,4)/t8-,10-;/m0./s1
InChIKey
PSRPKRDUWXFVQS-GNAZCLTHSA-N
Synonyms
Thiopilocarpine phosphate HZ0DY0JLD8 SDZ-ENS-163 UNII-HZ0DY0JLD8 ENS-213163

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
75.91
TPSA
112.65

LogP / Solubility

WLOGP
0.95
MLOGP
0.85
XLogP3
0.95
Consensus LogP
0.92
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-4.01

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
2.5

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