CAS RN: 1579991-61-9
Chitinase-IN-1
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251114 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1579991-61-9
- Purity/Analytical Methods: >99.0%
1579991-61-9 / 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Basic Information
CAS
1579991-61-9
Multi CAS
No
Molecular Formula
C18H16N4O2S
Molecular Weight
352.400000
Exact Mass
352.099397
SMILES
CC1=NN=C(S1)CNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
InChI
InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3
InChIKey
YHPDOCZSFWEMOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.67
TPSA
75.19
LogP / Solubility
WLOGP
2.39
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
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
3
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