CAS RN: 68799-41-7
6-Acetyl-2,2-diMethylchroMan-4-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS68799-41-7
- Purity/Analytical Methods: >99.0%
68799-41-7 / 6-acetyl-2,2-dimethyl-3H-chromen-4-one
Basic Information
CAS
68799-41-7
Multi CAS
No
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
InChI
InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
InChIKey
CKWLEUNYCBGFGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.1
TPSA
43.37
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
1.7
Consensus LogP
2.22
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-2.18
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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