CAS RN: 52479-85-3
(2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)methanone
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTH1783
- Purity/Analytical Methods: >98.0%(T)(HPLC)
52479-85-3 / (2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
Basic Information
CAS
52479-85-3
Multi CAS
No
Molecular Formula
C13H10O7
Molecular Weight
278.210000
Exact Mass
278.042653
InChI
InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
InChIKey
XEDWWPGWIXPVRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
6
Molar refractivity
66.31
TPSA
138.45
LogP / Solubility
WLOGP
1.15
MLOGP
1.02
XLogP3
1.7
Consensus LogP
1.29
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
