CAS RN: 2216-84-4
1,2,3,4,5,6-Cyclohexanehexacarboxylic Acid Monohydrate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTC1427
- Purity/Analytical Methods: >97.0%(T)
2216-84-4 / cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
Basic Information
CAS
2216-84-4
Multi CAS
No
Molecular Formula
C12H12O12
Molecular Weight
348.220000
Exact Mass
348.032876
SMILES
C1(C(C(C(C(C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
DTGRIEIJTWNZQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
6
Molar refractivity
66.75
TPSA
223.8
LogP / Solubility
WLOGP
-1.8
MLOGP
-1.56
XLogP3
-2.8
Consensus LogP
-2.05
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
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)
-6.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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