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CAS 1026075-53-5 TiMolol IMpurity E molecular structure lightbox
CAS RN: 1026075-53-5

TiMolol IMpurity E

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Batchno.20260503 1mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1026075-53-5
  • Purity/Analytical Methods: >99.0%
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1026075-53-5 / (Z)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid

Timolol maleate ester | UNII-J2V3WF497E | J2V3WF497E

Standard CAS: 1026075-53-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1026075-53-5
Multi CAS
Yes
Molecular Formula
C17H26N4O6S
Molecular Weight
414.500000
Exact Mass
414.157306
SMILES
CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)OC(=O)/C=C\C(=O)O
InChI
InChI=1S/C17H26N4O6S/c1-17(2,3)18-10-12(27-14(24)5-4-13(22)23)11-26-16-15(19-28-20-16)21-6-8-25-9-7-21/h4-5,12,18H,6-11H2,1-3H3,(H,22,23)/b5-4-/t12-/m0/s1
InChIKey
MGIAXRFZDNBKRF-RXNFCKPNSA-N
Synonyms
Timolol maleate ester UNII-J2V3WF497E J2V3WF497E Timolol maleate specified impurity E [EP] TIMOLOL MALEATE IMPURITY E [EP IMPURITY]

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
5
Fraction Csp3
0.65
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
2
Molar refractivity
102.85
TPSA
123.11

LogP / Solubility

WLOGP
0.69
MLOGP
0.64
XLogP3
-0.1
Consensus LogP
0.41
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-4.76

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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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