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CAS 1052515-91-9 VU0134992(hydrochloride) molecular structure lightbox
CAS RN: 1052515-91-9

VU0134992(hydrochloride)

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Batchno.20250906 100mg In stock Shanghai Inquiry
Batchno.20250214 1g Out of stock Inquiry
Batchno.20260131 250mg In stock Shanghai Inquiry
Batchno.20260328 50mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1052515-91-9
  • Purity/Analytical Methods: >99.0%
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1052515-91-9 / 2-(2-bromo-4-propan-2-ylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;hydrochloride

VU0134992 hydrochloride | VU0134992 (hydrochloride) | 2-(2-BROMO-4-ISOPROPYLPHENOXY)-N-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)ACETAMIDE HYDROCHLORIDE

Standard CAS: 1052515-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052515-91-9
Multi CAS
No
Molecular Formula
C20H32BrClN2O2
Molecular Weight
447.800000
Exact Mass
446.133570
SMILES
CC(C)C1=CC(=C(C=C1)OCC(=O)NC2CC(NC(C2)(C)C)(C)C)Br.Cl
InChI
InChI=1S/C20H31BrN2O2.ClH/c1-13(2)14-7-8-17(16(21)9-14)25-12-18(24)22-15-10-19(3,4)23-20(5,6)11-15;/h7-9,13,15,23H,10-12H2,1-6H3,(H,22,24);1H
InChIKey
QXKQUPCNSXWIDX-UHFFFAOYSA-N
Synonyms
VU0134992 hydrochloride VU0134992 (hydrochloride) 2-(2-BROMO-4-ISOPROPYLPHENOXY)-N-(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)ACETAMIDE HYDROCHLORIDE 2-(2-Bromo-4-isopropylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamidehydrochloride MFCD05985784

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
113.43
TPSA
50.36

LogP / Solubility

WLOGP
4.8
MLOGP
4.25
XLogP3
4.8
Consensus LogP
4.62
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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