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CAS 99783-85-4 1-(3-hydroxy-4-methoxyphenyl)-3-methylbutan-1-one molecular structure lightbox
CAS RN: 99783-85-4

1-(3-hydroxy-4-methoxyphenyl)-3-methylbutan-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS99783-85-4
  • Purity/Analytical Methods: >99.0%
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99783-85-4 / 1-(3-hydroxy-4-methoxyphenyl)-3-methylbutan-1-one

Standard CAS: 99783-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99783-85-4
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-8(2)6-10(13)9-4-5-12(15-3)11(14)7-9/h4-5,7-8,14H,6H2,1-3H3
InChIKey
OSIWAIIBXIPDIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.44
TPSA
46.53

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.12

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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