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CAS 79559-59-4 1,7-Diphenyl-4-hepten-3-one molecular structure lightbox
CAS RN: 79559-59-4

1,7-Diphenyl-4-hepten-3-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251129 1mg Out of stock Inquiry
  • Product code: starshine_CAS79559-59-4
  • Purity/Analytical Methods: >99.0%
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79559-59-4 / 1,7-diphenylhept-4-en-3-one

Standard CAS: 79559-59-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79559-59-4
Multi CAS
Yes
Molecular Formula
C19H20O
Molecular Weight
264.400000
Exact Mass
264.151415
InChI
InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+
InChIKey
UDNMYDZHPMNIEQ-RIYZIHGNSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
83.67
TPSA
17.07

LogP / Solubility

WLOGP
4.38
MLOGP
3.86
XLogP3
4.5
Consensus LogP
4.25
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
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)
-1.22

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
1.5

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