CAS RN: 67667-62-3
De-O-methylacetovanillochromene
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS67667-62-3
- Purity/Analytical Methods: >99.0%
67667-62-3 / 1-(8-hydroxy-2,2-dimethylchromen-6-yl)ethanone
Basic Information
CAS
67667-62-3
Multi CAS
Yes
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
InChI
InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)11(15)7-10/h4-7,15H,1-3H3
InChIKey
ZGQPPXFOPXPHJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.85
TPSA
46.53
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
2.2
Consensus LogP
2.48
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.08
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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