CAS RN: 74235-24-8
2Deoxymugineic Acid
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS74235-24-8
- Purity/Analytical Methods: >99.0%
74235-24-8 / (2S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]azetidine-2-carboxylic acid
Basic Information
CAS
74235-24-8
Multi CAS
Yes
Molecular Formula
C12H20N2O7
Molecular Weight
304.300000
Exact Mass
304.127051
InChI
InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChIKey
CUZKLRTTYZOCSD-CIUDSAMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
5
Molar refractivity
69.92
TPSA
147.4
LogP / Solubility
WLOGP
-1.59
MLOGP
-1.38
XLogP3
-5.7
Consensus LogP
-2.89
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-5.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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