CAS RN: 76144-81-5
Mildronate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS76144-81-5
- Purity/Analytical Methods: >99.0%
76144-81-5 / 3-[(trimethylazaniumyl)amino]propanoate
Basic Information
CAS
76144-81-5
Multi CAS
Yes
Molecular Formula
C6H14N2O2
Molecular Weight
146.190000
Exact Mass
146.105528
InChI
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
InChIKey
PVBQYTCFVWZSJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.66
TPSA
52.16
LogP / Solubility
WLOGP
-1.66
MLOGP
-1.47
XLogP3
-2.1
Consensus LogP
-1.74
Log S (ESOL)
0.57
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.29
Class (SILICOS-IT)
Highly 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)
-4.79
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
1.5
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