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CAS 1167483-18-2 2-(4-Hydroxyphenyl)-6-methyl-2,3-dihydro-4H-pyran-4-one molecular structure lightbox
CAS RN: 1167483-18-2

2-(4-Hydroxyphenyl)-6-methyl-2,3-dihydro-4H-pyran-4-one

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  • Product code: starshine_CAS1167483-18-2
  • Purity/Analytical Methods: >99.0%
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1167483-18-2 / 2-(4-hydroxyphenyl)-6-methyl-2,3-dihydropyran-4-one

2-(4-Hydroxyphenyl)-6-methyl-2,3-dihydro-4H-pyran-4-one | DTXSID20657515 | RefChem:252423

Standard CAS: 1167483-18-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167483-18-2
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
SMILES
CC1=CC(=O)CC(O1)C2=CC=C(C=C2)O
InChI
InChI=1S/C12H12O3/c1-8-6-11(14)7-12(15-8)9-2-4-10(13)5-3-9/h2-6,12-13H,7H2,1H3
InChIKey
STTXNQGVHWYOHI-UHFFFAOYSA-N
Synonyms
2-(4-Hydroxyphenyl)-6-methyl-2,3-dihydro-4H-pyran-4-one DTXSID20657515 RefChem:252423 DTXCID80608265 2-(4-HYDROXYPHENYL)-6-METHYL-2,3-DIHYDROPYRAN-4-ONE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.31
TPSA
46.53

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
1.5
Consensus LogP
1.96
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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