CAS RN: 76308-13-9
Ethyl cis-4-Amino-cyclohexaneacetate HCl
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- Product code: starshine_CAS76308-13-9
- Purity/Analytical Methods: >99.0%
76308-13-9 / ethyl 2-(4-aminocyclohexyl)acetate;hydrochloride
Basic Information
CAS
76308-13-9
Multi CAS
No
Molecular Formula
C10H20CLNO2
Molecular Weight
221.720000
Exact Mass
221.118257
InChI
InChI=1S/C10H19NO2.ClH/c1-2-13-10(12)7-8-3-5-9(11)6-4-8;/h8-9H,2-7,11H2,1H3;1H
InChIKey
KBMWRCPPPDEVSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.43
TPSA
52.32
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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