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CAS 2780325-20-2 trimethyl-[2-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl]silane molecular structure lightbox
CAS RN: 2780325-20-2

trimethyl-[2-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl]silane

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2780325-20-2 / trimethyl-[2-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl]silane

trimethyl-[2-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl]silane | 4-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-((2-(TRIMETHYLSILYL)ETHOXY)METHYL)-1H-PYRAZOLE | SCHEMBL29587710

Standard CAS: 2780325-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2780325-20-2
Multi CAS
No
Molecular Formula
BC16H31N2O3Si
Molecular Weight
338.300000
Exact Mass
338.219700
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=NN2COCC[Si](C)(C)C)C
InChI
InChI=1S/C16H31BN2O3Si/c1-13-11-18-19(12-20-9-10-23(6,7)8)14(13)17-21-15(2,3)16(4,5)22-17/h11H,9-10,12H2,1-8H3
InChIKey
WNWWCURIUBPDBT-UHFFFAOYSA-N
Synonyms
trimethyl-[2-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl]silane 4-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1-((2-(TRIMETHYLSILYL)ETHOXY)METHYL)-1H-PYRAZOLE SCHEMBL29587710 MFCD34577554 PS-19220

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.81
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
96.79
TPSA
45.51

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

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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