Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
16535-89-0 / 1-methyl-2H-isoquinolin-3-one
Basic Information
CAS
16535-89-0
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
SMILES
CC1=C2C=CC=CC2=CC(=O)N1
InChI
InChI=1S/C10H9NO/c1-7-9-5-3-2-4-8(9)6-10(12)11-7/h2-6H,1H3,(H,11,12)
InChIKey
WZERFHYFSWMIRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.31
TPSA
32.86
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
1
Consensus LogP
1.48
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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