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CAS 316819-88-2 Ethanone, 1-(2,3,5-trihydroxyphenyl)- (9CI) molecular structure lightbox
CAS RN: 316819-88-2

Ethanone, 1-(2,3,5-trihydroxyphenyl)- (9CI)

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260612 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINE926790
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316819-88-2 / 1-(2,3,5-trihydroxyphenyl)ethanone

Standard CAS: 316819-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
316819-88-2
Multi CAS
No
Molecular Formula
C8H8O4
Molecular Weight
168.150000
Exact Mass
168.042259
InChI
InChI=1S/C8H8O4/c1-4(9)6-2-5(10)3-7(11)8(6)12/h2-3,10-12H,1H3
InChIKey
RKBOJPBPBSRYRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
41.44
TPSA
77.76

LogP / Solubility

WLOGP
1.01
MLOGP
0.88
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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