CAS RN: 1367369-76-3
(1R,3R,4R)-Entecavir
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.20250515 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1367369-76-3
- Purity/Analytical Methods: >99.0%
1367369-76-3 / 2-amino-9-[(1R,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
Basic Information
CAS
1367369-76-3
Multi CAS
No
Molecular Formula
C12H15N5O3
Molecular Weight
277.280000
Exact Mass
277.117489
SMILES
C=C1[C@@H](C[C@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7+,8+/m0/s1
InChIKey
QDGZDCVAUDNJFG-XLPZGREQSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
71.94
TPSA
130.05
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.72
XLogP3
-1.3
Consensus LogP
-0.95
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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