CAS RN: 117614-84-3
“1-Hydroxy-1-(4-hydroxy-2-Methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one”
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS117614-84-3
- Purity/Analytical Methods: >99.0%
117614-84-3 / 1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one | 3-(4-Hydroxyphenyl)propan-2-one | orb1683983
Basic Information
CAS
117614-84-3
Multi CAS
No
Molecular Formula
C16H16O5
Molecular Weight
288.290000
Exact Mass
288.099774
SMILES
COC1=C(C=CC(=C1)O)C(C(=O)CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H16O5/c1-21-15-9-12(18)6-7-13(15)16(20)14(19)8-10-2-4-11(17)5-3-10/h2-7,9,16-18,20H,8H2,1H3
InChIKey
BAVJPTQBNBQJFK-UHFFFAOYSA-N
Synonyms
1-Hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
3-(4-Hydroxyphenyl)propan-2-one
orb1683983
DTXSID60556790
-3-(4-hydroxyphenyl)propan-2-one
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
76.44
TPSA
86.99
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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