![CAS 91940-87-3 3-[3-[[2-(3,4-DIMETHOXYPHENYL)ETHYL]METHYLAMINO]PROPYL]-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-2H-3-BENZAZEPIN-2-ONE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/91940-87-3.gif)
CAS RN: 91940-87-3
3-[3-[[2-(3,4-DIMETHOXYPHENYL)ETHYL]METHYLAMINO]PROPYL]-1,3,4,5-TETRAHYDRO-7,8-DIMETHOXY-2H-3-BENZAZEPIN-2-ONE HYDROCHLORIDE
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS91940-87-3
- Purity/Analytical Methods: >99.0%
91940-87-3 / 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
Basic Information
CAS
91940-87-3
Multi CAS
Yes
Molecular Formula
C26H37CLN2O5
Molecular Weight
493.000000
Exact Mass
492.239100
InChI
InChI=1S/C26H36N2O5.ClH/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29;/h7-8,15-17H,6,9-14,18H2,1-5H3;1H
InChIKey
ZRNKXJHEQKMWCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
136.15
TPSA
60.47
LogP / Solubility
WLOGP
3.63
MLOGP
3.23
XLogP3
3.63
Consensus LogP
3.5
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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