CAS RN: 80787-59-3
1-Hydroxycanthin-6-one
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS80787-59-3
- Purity/Analytical Methods: >99.0%
80787-59-3 / 8-hydroxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Basic Information
CAS
80787-59-3
Multi CAS
No
Molecular Formula
C14H8N2O2
Molecular Weight
236.220000
Exact Mass
236.058578
InChI
InChI=1S/C14H8N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-7,17H
InChIKey
LWYFITNQEPSUDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.32
TPSA
54.6
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
3-AMINO-2,6-DIMETHOXYPYRIDINE MONOHYDROCHLORIDE
- CAS RN: 80789-72-6
- Product Code: SSC-189442
-
-
-
-
5,7-Dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
- CAS RN: 80808-86-2
- Product Code: SSC-189451
-
1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE)
- CAS RN: 80808-96-4
- Product Code: SSC-189452
![CAS 80808-86-2 5,7-Dimethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB03320725.gif)
![CAS 80808-96-4 1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one(SALTDATA: FREE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80808-96-4.gif)