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CAS 17702-88-4 2-Aminodecanoic acid molecular structure lightbox
CAS RN: 17702-88-4

2-Aminodecanoic acid

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  • Product code: LINA898654
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17702-88-4 / 2-aminodecanoic acid

Standard CAS: 17702-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17702-88-4
Multi CAS
No
Molecular Formula
C10H21NO2
Molecular Weight
187.280000
Exact Mass
187.157229
SMILES
CCCCCCCCC(C(=O)O)N
InChI
InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)
InChIKey
JINGUCXQUOKWKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.6
TPSA
63.32

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
0.6
Consensus LogP
1.55
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly 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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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