![CAS 51376-18-2 1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/51376-18-2.gif)
CAS RN: 51376-18-2
1,8-DIAZABICYCLO[5.4.0]UNDEC-7-ENE, COMPOUND WITH P-TOLUENESULFONIC ACID (1:1)
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6 package records2 with current stock2 grade groups
- Product code: starshine_CAS51376-18-2
- Purity/Analytical Methods: >99.0%
51376-18-2 / 4-methylbenzenesulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
Basic Information
CAS
51376-18-2
Multi CAS
Yes
Molecular Formula
C16H24N2O3S
Molecular Weight
324.400000
Exact Mass
324.150764
InChI
InChI=1S/C9H16N2.C7H8O3S/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H2;2-5H,1H3,(H,8,9,10)
InChIKey
VAIAHWBLSPENDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.23
TPSA
72.24
LogP / Solubility
WLOGP
1.86
MLOGP
1.66
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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