CAS RN: 6402-36-4
Traumatic Acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTD0029
- Purity/Analytical Methods: >90.0%(GC)
6402-36-4 / dodec-2-enedioic acid
Basic Information
CAS
6402-36-4
Multi CAS
Yes
Molecular Formula
C12H20O4
Molecular Weight
228.280000
Exact Mass
228.136159
InChI
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)
InChIKey
MAZWDMBCPDUFDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.35
TPSA
74.6
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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