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CAS 487-52-5 Butein molecular structure lightbox
CAS RN: 487-52-5

Butein

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7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 100mg In stock Shanghai Inquiry
Batchno.20251021 1g In stock Shanghai Inquiry
Batchno.20250901 250mg In stock Shanghai Inquiry
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Batchno.20250227 100mg In stock Inquiry
Batchno.20251104 1g In stock Inquiry
Batchno.20260224 25mg Out of stock Inquiry
Batchno.20260607 500mg In stock Inquiry
  • Product code: ICTB3803
  • Purity/Analytical Methods: >98.0%(HPLC)
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487-52-5 / 1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Standard CAS: 487-52-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
487-52-5
Multi CAS
Yes
Molecular Formula
C15H12O5
Molecular Weight
272.250000
Exact Mass
272.068473
InChI
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H
InChIKey
AYMYWHCQALZEGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
72.91
TPSA
97.99

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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