CAS RN: 78934-83-5
SANDOZ 58-035
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS78934-83-5
- Purity/Analytical Methods: >99.0%
78934-83-5 / 3-[decyl(dimethyl)silyl]-N-[2-(4-methylphenyl)-1-phenylethyl]propanamide
Basic Information
CAS
78934-83-5
Multi CAS
No
Molecular Formula
C30H47NOSi
Molecular Weight
465.800000
Exact Mass
465.342692
InChI
InChI=1S/C30H47NOSi/c1-5-6-7-8-9-10-11-15-23-33(3,4)24-22-30(32)31-29(28-16-13-12-14-17-28)25-27-20-18-26(2)19-21-27/h12-14,16-21,29H,5-11,15,22-25H2,1-4H3,(H,31,32)
InChIKey
NBYATBIMYLFITE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
16
H-bond acceptors
1
H-bond donors
1
Molar refractivity
146.53
TPSA
29.1
LogP / Solubility
WLOGP
8.63
MLOGP
7.63
XLogP3
8.63
Consensus LogP
8.3
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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