CAS RN: 1083200-79-6
1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251102 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS1083200-79-6
- Purity/Analytical Methods: >99.0%
1083200-79-6 / (E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one | (E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one | (1E)-1,7-BIS(4-HYDROXYPHENYL)HEPT-1-EN-3-ONE
Basic Information
CAS
1083200-79-6
Multi CAS
Yes
Molecular Formula
C19H20O3
Molecular Weight
296.400000
Exact Mass
296.141245
SMILES
C1=CC(=CC=C1CCCCC(=O)/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/h5-14,21-22H,1-4H2/b10-7+
InChIKey
IHZRLGRBBLFVBQ-JXMROGBWSA-N
Synonyms
1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one
(E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
(1E)-1,7-BIS(4-HYDROXYPHENYL)HEPT-1-EN-3-ONE
1-Hepten-3-one, 1,7-bis(4-hydroxyphenyl)-
CHEMBL3342740
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
4.1
Consensus LogP
3.93
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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