CAS RN: 2243-35-8
Phenacyl acetate
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2243-35-8
- Purity/Analytical Methods: >99.0%
2243-35-8 / (2-acetylphenyl) acetate
Basic Information
CAS
2243-35-8
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
CC(=O)C1=CC=CC=C1OC(=O)C
InChI
InChI=1S/C10H10O3/c1-7(11)9-5-3-4-6-10(9)13-8(2)12/h3-6H,1-2H3
InChIKey
WWEDAIJJBDFOOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.76
TPSA
43.37
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
0.9
Consensus LogP
1.43
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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1-NAPHTHYLHYDRAZINE
- CAS RN: 2243-55-2
- Product Code: starshine_CAS2243-55-2
- Purity/Analytical method: >99.0%
