CAS RN: 146617-38-1

1,1-Dimethyl-2,3-dihydrobenzo[d][1,3]azasilin-4(1H)-one

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  • Product code: starshine_CAS146617-38-1
  • Purity/Analytical Methods: >99.0%
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146617-38-1 / 1,1-dimethyl-2,3-dihydro-3,1-benzazasilin-4-one

Standard CAS: 146617-38-1 Multi CAS: No

Basic Information

CAS
146617-38-1
Multi CAS
No
Molecular Formula
C10H13NOSi
Molecular Weight
191.300000
Exact Mass
191.076641
SMILES
C[Si]1(CNC(=O)C2=CC=CC=C21)C
InChI
InChI=1S/C10H13NOSi/c1-13(2)7-11-10(12)8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3,(H,11,12)
InChIKey
VCEKLOSJVFDIGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.89
TPSA
29.1

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
0.88
Consensus LogP
0.85
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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