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CAS 25631-05-4 2-Amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 25631-05-4

2-Amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250503 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINA891256
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25631-05-4 / 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid

Standard CAS: 25631-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25631-05-4
Multi CAS
No
Molecular Formula
C11H11FN2O2
Molecular Weight
222.220000
Exact Mass
222.080456
SMILES
C1=CC2=C(C(=C1)F)C(=CN2)CC(C(=O)O)N
InChI
InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)
InChIKey
DEBQMEYEKKWIKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
57.57
TPSA
79.11

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
-1.1
Consensus LogP
0.42
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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