CAS RN: 1774-11-4
5-(2-furyl)cyclohexane-1,3-dione
Product Availability
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5 package records4 with current stock1 grade group
- Product code: LINF913567
1774-11-4 / 5-(furan-2-yl)cyclohexane-1,3-dione
Basic Information
CAS
1774-11-4
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
C1C(CC(=O)CC1=O)C2=CC=CO2
InChI
InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2
InChIKey
FYLTVHCMIYGVPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.31
TPSA
47.28
LogP / Solubility
WLOGP
1.69
MLOGP
1.48
XLogP3
0.5
Consensus LogP
1.22
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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