CAS RN: 1703-51-1
2,5-HEPTANEDIONE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1703-51-1
- Purity/Analytical Methods: >99.0%
1703-51-1 / heptane-2,5-dione
Basic Information
CAS
1703-51-1
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CCC(=O)CCC(=O)C
InChI
InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChIKey
HGRGPAAXHOTBAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
35.21
TPSA
34.14
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
Consensus LogP
0.83
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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