![CAS 230615-23-3 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 6,7,8,9-tetrahydro-, monohydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/230615-23-3.gif)
CAS RN: 230615-23-3
6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 6,7,8,9-tetrahydro-, monohydrochloride
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS230615-23-3
- Purity/Analytical Methods: >99.0%
230615-23-3 / 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene;hydrochloride
Basic Information
CAS
230615-23-3
Multi CAS
No
Molecular Formula
C13H14ClN3
Molecular Weight
247.720000
Exact Mass
247.087625
SMILES
C1C2CNCC1C3=CC4=NC=CN=C4C=C23.Cl
InChI
InChI=1S/C13H13N3.ClH/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;/h1-2,4-5,8-9,14H,3,6-7H2;1H
InChIKey
ZUCZFANFKYSVKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.38
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.75
TPSA
37.81
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 230615-70-0 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-8-(trifluoroacetyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/230615-70-0.gif)
