CAS RN: 10018-78-7
CYCLOHEXYLSUCCINATE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS10018-78-7
- Purity/Analytical Methods: >99.0%
10018-78-7 / 4-cyclohexyloxy-4-oxobutanoic acid
4-(cyclohexyloxy)-4-oxobutanoic acid | DTXSID40905242 | RefChem:1070071
Basic Information
CAS
10018-78-7
Multi CAS
Yes
Molecular Formula
C10H16O4
Molecular Weight
200.230000
Exact Mass
200.104859
SMILES
C1CCC(CC1)OC(=O)CCC(=O)O
InChI
InChI=1S/C10H16O4/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)
InChIKey
CQBVVSONJDUVEJ-UHFFFAOYSA-N
Synonyms
4-(cyclohexyloxy)-4-oxobutanoic acid
DTXSID40905242
RefChem:1070071
DTXCID30201326
MFCD00785959
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.83
TPSA
63.6
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
1.4
Consensus LogP
1.55
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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