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CAS 1432062-53-7 3-(3-Hydroxy-3-Methylbutanyl)-2,4,6-trihydroxybenzophenone molecular structure lightbox
CAS RN: 1432062-53-7

3-(3-Hydroxy-3-Methylbutanyl)-2,4,6-trihydroxybenzophenone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260125 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1432062-53-7
  • Purity/Analytical Methods: >99.0%
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1432062-53-7 / phenyl-[2,4,6-trihydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methanone

Standard CAS: 1432062-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1432062-53-7
Multi CAS
No
Molecular Formula
C18H20O5
Molecular Weight
316.300000
Exact Mass
316.131074
SMILES
CC(C)(CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC=CC=C2)O)O
InChI
InChI=1S/C18H20O5/c1-18(2,23)9-8-12-13(19)10-14(20)15(17(12)22)16(21)11-6-4-3-5-7-11/h3-7,10,19-20,22-23H,8-9H2,1-2H3
InChIKey
WBIQLKREZMXFIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
85.93
TPSA
97.99

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
3.3
Consensus LogP
2.82
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly 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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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