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CAS 2679-65-4 ROBTEIN molecular structure lightbox
CAS RN: 2679-65-4

ROBTEIN

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6 package records6 with current stock1 grade group
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Batchno.20260623 100mg In stock Shanghai Inquiry
Batchno.20250321 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS2679-65-4
  • Purity/Analytical Methods: >99.0%
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2679-65-4 / 1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one

Standard CAS: 2679-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2679-65-4
Multi CAS
No
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
SMILES
C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+
InChIKey
NLAXFZHJXUCLDR-DAFODLJHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
74.57
TPSA
118.22

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.5
Consensus LogP
2.16
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.98

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
2.5

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