CAS RN: 100667-52-5
7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS100667-52-5
- Purity/Analytical Methods: >99.0%
100667-52-5 / (E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one
7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one | (4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE | 4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (4E)-
Basic Information
CAS
100667-52-5
Multi CAS
Yes
Molecular Formula
C19H20O2
Molecular Weight
280.400000
Exact Mass
280.146330
SMILES
C1=CC=C(C=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O
InChI
InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+
InChIKey
VPCHZECKYCDVSA-WEVVVXLNSA-N
Synonyms
7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one
(4E)-7-(4-HYDROXYPHENYL)-1-PHENYLHEPT-4-EN-3-ONE
4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (4E)-
(E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one
(4E)-7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.34
TPSA
37.3
LogP / Solubility
WLOGP
4.08
MLOGP
3.6
XLogP3
4.2
Consensus LogP
3.96
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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)
-1.53
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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