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CAS 81840-57-5 1-Hepten-3-one, 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-, (1E)- molecular structure lightbox
CAS RN: 81840-57-5

1-Hepten-3-one, 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-, (1E)-

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  • Product code: starshine_CAS81840-57-5
  • Purity/Analytical Methods: >99.0%
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81840-57-5 / 1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

Standard CAS: 81840-57-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81840-57-5
Multi CAS
Yes
Molecular Formula
C20H22O3
Molecular Weight
310.400000
Exact Mass
310.156895
InChI
InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3/b13-11+
InChIKey
OKVCTOBWIAGOMR-ACCUITESSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.7
TPSA
46.53

LogP / Solubility

WLOGP
4.4
MLOGP
3.88
XLogP3
4.5
Consensus LogP
4.26
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
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)
-1.49

Drug-likeness / Medicinal Chemistry

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

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