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CAS 1251830-57-5 1,7-Bis(4-hydroxyphenyl)hept-6-en-3-one molecular structure lightbox
CAS RN: 1251830-57-5

1,7-Bis(4-hydroxyphenyl)hept-6-en-3-one

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  • Product code: starshine_CAS1251830-57-5
  • Purity/Analytical Methods: >99.0%
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1251830-57-5 / (E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one

Standard CAS: 1251830-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251830-57-5
Multi CAS
No
Molecular Formula
C19H20O3
Molecular Weight
296.400000
Exact Mass
296.141245
SMILES
C1=CC(=CC=C1CCC(=O)CC/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+
InChIKey
PDFRZPRYDQDKCQ-HNQUOIGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
87.81
TPSA
57.53

LogP / Solubility

WLOGP
4.09
MLOGP
3.61
XLogP3
3.7
Consensus LogP
3.8
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
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)
-1.62

Drug-likeness / Medicinal Chemistry

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

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