![CAS 200189-97-5 N-(Dibenz[b,f]oxepin-10-ylmethyl)-N-Methyl-N-(2-propynyl)aminemaleate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/200189-97-5.gif)
CAS RN: 200189-97-5
N-(Dibenz[b,f]oxepin-10-ylmethyl)-N-Methyl-N-(2-propynyl)aminemaleate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS200189-97-5
- Purity/Analytical Methods: >99.0%
200189-97-5 / N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine;(Z)-but-2-enedioic acid
Basic Information
CAS
200189-97-5
Multi CAS
No
Molecular Formula
C23H21NO5
Molecular Weight
391.400000
Exact Mass
391.141973
SMILES
CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C19H17NO.C4H4O4/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19;5-3(6)1-2-4(7)8/h1,4-11,13H,12,14H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
SQAZQLMBEHYFJA-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
111.57
TPSA
87.07
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
3.61
Consensus LogP
3.47
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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