CAS RN: 138-56-7
Trimethobenzamide
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS138-56-7
- Purity/Analytical Methods: >99.0%
138-56-7 / N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide
Basic Information
CAS
138-56-7
Multi CAS
No
Molecular Formula
C21H28N2O5
Molecular Weight
388.500000
Exact Mass
388.199822
SMILES
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
InChIKey
FEZBIKUBAYAZIU-UHFFFAOYSA-N
Physical Properties
Melting Point
188.7 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
107.76
TPSA
69.26
LogP / Solubility
WLOGP
2.58
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.39
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26
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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