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CAS 63335-23-9 1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone molecular structure lightbox
CAS RN: 63335-23-9

1-(2,6-Dihydroxyphenyl)-9-phenyl-1-nonanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 1mg / 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS63335-23-9
  • Purity/Analytical Methods: >99.0%
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63335-23-9 / 1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one

Standard CAS: 63335-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63335-23-9
Multi CAS
No
Molecular Formula
C21H26O3
Molecular Weight
326.400000
Exact Mass
326.188195
InChI
InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2
InChIKey
IAXIHKJASWPASP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
2
Molar refractivity
96.57
TPSA
57.53

LogP / Solubility

WLOGP
5.25
MLOGP
4.64
XLogP3
6.4
Consensus LogP
5.43
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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