CAS RN: 1810070-00-8
3-Amino-3-(4-fluoronaphthalen-1-yl)propanoic acid hydrochloride
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LINA901320
1810070-00-8 / 3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
Basic Information
CAS
1810070-00-8
Multi CAS
No
Molecular Formula
C13H13ClFNO2
Molecular Weight
269.700000
Exact Mass
269.061885
SMILES
C1=CC=C2C(=C1)C(=CC=C2F)C(CC(=O)O)N.Cl
InChI
InChI=1S/C13H12FNO2.ClH/c14-11-6-5-10(12(15)7-13(16)17)8-3-1-2-4-9(8)11;/h1-6,12H,7,15H2,(H,16,17);1H
InChIKey
UEXQFINGQDQACH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.34
TPSA
63.32
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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