CAS RN: 1799681-85-8
LYS-006
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.20250508 | 10mg / 25mg / 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1799681-85-8
- Purity/Analytical Methods: >99.0%
1799681-85-8 / (3S)-3-amino-4-[5-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenyl]tetrazol-2-yl]butanoic acid
Basic Information
CAS
1799681-85-8
Multi CAS
No
Molecular Formula
C16H14ClFN6O3
Molecular Weight
392.770000
Exact Mass
392.079994
SMILES
C1=CC(=CC=C1C2=NN(N=N2)C[C@H](CC(=O)O)N)OC3=C(C=C(C=N3)Cl)F
InChI
InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m0/s1
InChIKey
ZEGMEJVULDALSH-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
92.76
TPSA
129.04
LogP / Solubility
WLOGP
2.12
MLOGP
1.89
XLogP3
-0.4
Consensus LogP
1.2
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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