CAS RN: 194918-76-8
ACPT-I
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250819 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS194918-76-8
- Purity/Analytical Methods: >99.0%
194918-76-8 / cis-(1R,2S)-4-aminocyclopentane-1,2,4-tricarboxylic acid
Basic Information
CAS
194918-76-8
Multi CAS
No
Molecular Formula
C8H11NO6
Molecular Weight
217.180000
Exact Mass
217.058637
SMILES
C1[C@H]([C@H](CC1(C(=O)O)N)C(=O)O)C(=O)O
InChI
InChI=1S/C8H11NO6/c9-8(7(14)15)1-3(5(10)11)4(2-8)6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4+,8?
InChIKey
FERIKTBTNCSGJS-OBLUMXEWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
46.04
TPSA
137.92
LogP / Solubility
WLOGP
-1.04
MLOGP
-0.91
XLogP3
-4
Consensus LogP
-1.98
Log S (ESOL)
-0.34
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
Class (SILICOS-IT)
Very 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)
-4.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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