CAS RN: 1579991-63-1
Chitinase-IN-2
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.20250215 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1579991-63-1
- Purity/Analytical Methods: >99.0%
1579991-63-1 / 6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Basic Information
CAS
1579991-63-1
Multi CAS
No
Molecular Formula
C20H21N5O2S
Molecular Weight
395.500000
Exact Mass
395.141596
SMILES
CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
InChI
InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
InChIKey
MZVBLDCRQKXSHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
109.99
TPSA
78.43
LogP / Solubility
WLOGP
2.45
MLOGP
2.18
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-3.39
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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