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CAS 1391053-03-4 (3,4-Dihydroxyphenyl)(4-Methylphenyl)Methanone molecular structure lightbox
CAS RN: 1391053-03-4

(3,4-Dihydroxyphenyl)(4-Methylphenyl)Methanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1391053-03-4
  • Purity/Analytical Methods: >99.0%
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1391053-03-4 / (3,4-dihydroxyphenyl)-(4-methylphenyl)methanone

Standard CAS: 1391053-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391053-03-4
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C14H12O3/c1-9-2-4-10(5-3-9)14(17)11-6-7-12(15)13(16)8-11/h2-8,15-16H,1H3
InChIKey
YNUSEKORCRKLMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.38
TPSA
57.53

LogP / Solubility

WLOGP
2.64
MLOGP
2.32
XLogP3
2.9
Consensus LogP
2.62
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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