CAS RN: 2196-18-1
α,4′-Dihydroxy-3′-methoxypropiophenone
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2196-18-1
- Purity/Analytical Methods: >99.0%
2196-18-1 / 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Basic Information
CAS
2196-18-1
Multi CAS
No
Molecular Formula
C10H12O4
Molecular Weight
196.200000
Exact Mass
196.073559
SMILES
COC1=C(C=CC(=C1)C(=O)CCO)O
InChI
InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3
InChIKey
NXCPMSUBVRGTSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
50.69
TPSA
66.76
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
-0.2
Consensus LogP
0.54
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS21963-26-8
- Purity/Analytical method: >99.0%
