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CAS 20628-09-5 Encecalin molecular structure lightbox
CAS RN: 20628-09-5

Encecalin

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  • Product code: starshine_CAS20628-09-5
  • Purity/Analytical Methods: >99.0%
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20628-09-5 / 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone

Standard CAS: 20628-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20628-09-5
Multi CAS
No
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
SMILES
CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
InChI
InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
InChIKey
WXVLCNREBFDEKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
66.74
TPSA
35.53

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.5
Consensus LogP
2.77
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-1.95

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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