CAS RN: 300815-04-7
Apcin
Product Availability
Choose a grade to view its available package options.
8 package records4 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260316 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS300815-04-7
- Purity/Analytical Methods: >99.0%
300815-04-7 / 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
Basic Information
CAS
300815-04-7
Multi CAS
Yes
Molecular Formula
C13H14CL3N7O4
Molecular Weight
438.600000
Exact Mass
437.017285
InChI
InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)
InChIKey
ZEXHXVOGJFGTRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
97.83
TPSA
137.1
LogP / Solubility
WLOGP
2.42
MLOGP
2.16
XLogP3
3
Consensus LogP
2.53
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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